(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C35H46N12O6S — CID 118720344

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C35H46N12O6S/c36-21(17-19-18-43-22-8-2-1-7-20(19)22)30(51)45-25(11-6-16-42-35(39)40)31(52)46-26(13-14-28(48)49)32(53)44-24(10-5-15-41-34(37)38)29(50)33-47-23-9-3-4-12-27(23)54-33/h1-4,7-9,12,18,21,24-26,43H,5-6,10-11,13-17,36H2,(H,44,53)(H,45,51)(H,46,52)(H,48,49)(H4,37,38,41)(H4,39,40,42)/t21-,24-,25-,26-/m0/s1
InChIKeyANOXPFVQQFERLB-PZYJALBSSA-N
MW762.90 g/mol
LogP-0.04
Rot. Bonds21

About (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118720344) has the molecular formula C35H46N12O6S and a molecular weight of 762.90 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID118720344
Molecular FormulaC35H46N12O6S
Molecular Weight762.90 g/mol
Exact Mass762.34
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C35H46N12O6S/c36-21(17-19-18-43-22-8-2-1-7-20(19)22)30(51)45-25(11-6-16-42-35(39)40)31(52)46-26(13-14-28(48)49)32(53)44-24(10-5-15-41-34(37)38)29(50)33-47-23-9-3-4-12-27(23)54-33/h1-4,7-9,12,18,21,24-26,43H,5-6,10-11,13-17,36H2,(H,44,53)(H,45,51)(H,46,52)(H,48,49)(H4,37,38,41)(H4,39,40,42)/t21-,24-,25-,26-/m0/s1
InChIKeyANOXPFVQQFERLB-PZYJALBSSA-N
XLogP-0.04
TPSA325.17 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 5-0.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Ac-Trp-Gln-Leu-Arg-thiazol-2-yl
CID 118721644
acs.jmedchem.1c00409_ST.211
CID 72708469
(H)Arg-Glu-Phe-Arg-kbt
CID 162680183
(6S,8aS)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338513
(6S,8aS)-2-[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44453680
H-Asp-Pen(1)-Phe-Trp-Lys-Ala(benzothiazol-2-yl)(benzothiazol-2-yl)-Cys(1)-Val-OH
CID 118708009
Ac-Trp-Arg-Leu-Arg-thiazol-2-yl
CID 118721650
Ac-Trp-Lys-Leu-Arg-thiazol-2-yl
CID 118721653
Tmprss6-IN-1
CID 137648571
deamino-Gly(thien-2-yl)-Trp-aMeTrp-Arg-Pro-Arg-OH
CID 137657007
Ac-Ser-Trp-Leu-Arg-thiazol-2-yl
CID 118721658
BnSO2-D-Arg-Gly-Trp-thiazol-2-yl
CID 9917367

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 118720344) is (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ANOXPFVQQFERLB-PZYJALBSSA-N. The full InChI is InChI=1S/C35H46N12O6S/c36-21(17-19-18-43-22-8-2-1-7-20(19)22)30(51)45-25(11-6-16-42-35(39)40)31(52)46-26(13-14-28(48)49)32(53)44-24(10-5-15-41-34(37)38)29(50)33-47-23-9-3-4-12-27(23)54-33/h1-4,7-9,12,18,21,24-26,43H,5-6,10-11,13-17,36H2,(H,44,53)(H,45,51)(H,46,52)(H,48,49)(H4,37,38,41)(H4,39,40,42)/t21-,24-,25-,26-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 762.90 g/mol, XLogP of -0.04, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118720344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).