(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C137H168N16O24 — CID 163720953

IUPAC(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESCOC1C(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.COc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.Nc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)C1=Nc2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1[nH]c2ccccc2c1O
InChIInChI=1S/2C28H35N3O5.C27H34N4O4.C27H33N3O5.C27H31N3O5/c2*1-35-26-22-7-2-3-8-23(22)30-25(26)27(32)31-24(28(33)34)18-20-9-11-21(12-10-20)36-17-5-4-6-19-13-15-29-16-14-19;28-24-21-6-1-2-7-22(21)30-25(24)26(32)31-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-29-15-13-18;2*31-25-21-6-1-2-7-22(21)29-24(25)26(32)30-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-28-15-13-18/h2-3,7-12,19,24,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,19,24,26,29H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);1-2,6-11,18,23,29-30H,3-5,12-17,28H2,(H,31,32)(H,33,34);1-2,6-11,18,23,28-29,31H,3-5,12-17H2,(H,30,32)(H,33,34);1-2,6-11,18,23,28H,3-5,12-17H2,(H,30,32)(H,33,34)/t24-;24-,26?;3*23-/m00000/s1
InChIKeyKRNORYCSWFCRIM-CBPJMRIESA-N
MW2422.94 g/mol
LogP18.86
Rot. Bonds57

About (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 163720953) has the molecular formula C137H168N16O24 and a molecular weight of 2422.94 g/mol. Its IUPAC name is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID163720953
Molecular FormulaC137H168N16O24
Molecular Weight2422.94 g/mol
Exact Mass2421.24
IUPAC Name(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESCOC1C(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.COc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.Nc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)C1=Nc2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1[nH]c2ccccc2c1O
InChIInChI=1S/2C28H35N3O5.C27H34N4O4.C27H33N3O5.C27H31N3O5/c2*1-35-26-22-7-2-3-8-23(22)30-25(26)27(32)31-24(28(33)34)18-20-9-11-21(12-10-20)36-17-5-4-6-19-13-15-29-16-14-19;28-24-21-6-1-2-7-22(21)30-25(24)26(32)31-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-29-15-13-18;2*31-25-21-6-1-2-7-22(21)29-24(25)26(32)30-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-28-15-13-18/h2-3,7-12,19,24,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,19,24,26,29H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);1-2,6-11,18,23,29-30H,3-5,12-17,28H2,(H,31,32)(H,33,34);1-2,6-11,18,23,28-29,31H,3-5,12-17H2,(H,30,32)(H,33,34);1-2,6-11,18,23,28H,3-5,12-17H2,(H,30,32)(H,33,34)/t24-;24-,26?;3*23-/m00000/s1
InChIKeyKRNORYCSWFCRIM-CBPJMRIESA-N
XLogP18.86
TPSA592.17 Ų
H-Bond Donors20
H-Bond Acceptors27
Rotatable Bonds57
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002422.94
LogP ≤ 518.86
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 164156025
Piperazine, 1-benzoyl-4-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,2-dioxoethyl]-& Ac-WQEWEQKITA LLEQAQIQQE KNEYELQKLD KWASLWEWF-NH2
CID 16186132
[4-[2-(N,4-dimethylanilino)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone;1H-indol-2-yl-[4-[4-(4-methylphenoxy)butyl]piperazin-1-yl]methanone;1-(1H-indol-2-yl)-2-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]ethanone;1H-indol-2-yl-[4-[2-(4-methylphenoxy)ethyl]piperidin-1-yl]methanone;bis(1H-indol-2-yl-[4-[2-(4-methylphenoxy)propyl]piperazin-1-yl]methanone);1H-indol-2-yl-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]methanone
CID 157527750
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-hydroxy-1H-indole-2-carboxamide;bis(N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole-2-carboxamide)
CID 159984366
sodium;1-acetyl-2H-indol-3-one;N,1-bis(4-methoxyphenyl)-2-oxo-5H-pyrido[3,2-b]indole-3-carboxamide;ethyl (E)-2-cyano-3-ethoxyprop-2-enoate;ethyl (Z)-2-cyano-3-(3-hydroxy-1H-indol-2-yl)prop-2-enoate;hydride;4-methoxyaniline
CID 161199815
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163421146
(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[1-(1,3-benzoxazol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-(1H-indole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163554798
2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;tris(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)
CID 163779330
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 163839052
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 163839966
2-[(3-acetyl-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-[[3-[methylidene(oxo)-lambda6-sulfanylidene]indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid)
CID 163897762
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 163948704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 163720953) is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is COC1C(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.COc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.Nc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)C1=Nc2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1[nH]c2ccccc2c1O.
What is the InChIKey of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is KRNORYCSWFCRIM-CBPJMRIESA-N. The full InChI is InChI=1S/2C28H35N3O5.C27H34N4O4.C27H33N3O5.C27H31N3O5/c2*1-35-26-22-7-2-3-8-23(22)30-25(26)27(32)31-24(28(33)34)18-20-9-11-21(12-10-20)36-17-5-4-6-19-13-15-29-16-14-19;28-24-21-6-1-2-7-22(21)30-25(24)26(32)31-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-29-15-13-18;2*31-25-21-6-1-2-7-22(21)29-24(25)26(32)30-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-28-15-13-18/h2-3,7-12,19,24,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);2-3,7-12,19,24,26,29H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);1-2,6-11,18,23,29-30H,3-5,12-17,28H2,(H,31,32)(H,33,34);1-2,6-11,18,23,28-29,31H,3-5,12-17H2,(H,30,32)(H,33,34);1-2,6-11,18,23,28H,3-5,12-17H2,(H,30,32)(H,33,34)/t24-;24-,26?;3*23-/m00000/s1.
What are the key properties of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 2422.94 g/mol, XLogP of 18.86, 57 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxoindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 163720953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).