(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C40H57N7O11 — CID 166634926

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNCc1ccco1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C40H57N7O11/c1-24(2)18-29(37(53)47-32(40(56)57)20-26-12-7-4-8-13-26)44-39(55)31(21-35(50)51)46-38(54)30(19-25-10-5-3-6-11-25)45-36(52)28(15-16-33(41)48)43-34(49)23-42-22-27-14-9-17-58-27/h4,7-9,12-14,17,24-25,28-32,42H,3,5-6,10-11,15-16,18-23H2,1-2H3,(H2,41,48)(H,43,49)(H,44,55)(H,45,52)(H,46,54)(H,47,53)(H,50,51)(H,56,57)/t28-,29-,30-,31-,32-/m0/s1
InChIKeyHVNDAAHDMWSSJS-XDIGFQIYSA-N
MW811.93 g/mol
LogP0.88
Rot. Bonds25

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166634926) has the molecular formula C40H57N7O11 and a molecular weight of 811.93 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166634926
Molecular FormulaC40H57N7O11
Molecular Weight811.93 g/mol
Exact Mass811.41
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNCc1ccco1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C40H57N7O11/c1-24(2)18-29(37(53)47-32(40(56)57)20-26-12-7-4-8-13-26)44-39(55)31(21-35(50)51)46-38(54)30(19-25-10-5-3-6-11-25)45-36(52)28(15-16-33(41)48)43-34(49)23-42-22-27-14-9-17-58-27/h4,7-9,12-14,17,24-25,28-32,42H,3,5-6,10-11,15-16,18-23H2,1-2H3,(H2,41,48)(H,43,49)(H,44,55)(H,45,52)(H,46,54)(H,47,53)(H,50,51)(H,56,57)/t28-,29-,30-,31-,32-/m0/s1
InChIKeyHVNDAAHDMWSSJS-XDIGFQIYSA-N
XLogP0.88
TPSA288.36 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.93
LogP ≤ 50.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

74Rnn4L7X5
CID 163410393
(2S)-2-[2-(3-{[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-2-oxohexanamido)acetamido]-2-phenylacetic acid
CID 11707575
2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 146434124
(4S)-5-[[(1S)-1-[(4-benzyloxyphenyl)methyl]-2-[[(1S)-2,2-dimethyl-1-[[(1S)-3-methyl-1-[[(1S)-1-oxamoylpentyl]carbamoyl]butyl]carbamoyl]propyl]amino]-2-oxo-ethyl]amino]-4-[[(2S)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid
CID 492451
N-{2-[(2-furylmethyl)(isopropyl)amino]ethyl}-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 16193996
N~2~-{[(1s)-1-Carboxy-2-(Furan-2-Yl)ethyl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228341
Furan-2-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide
CID 10938777
deamino-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-N(furfuryl)Gly-Leu-Gly-NH2
CID 118720259
2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 155550260
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[3-[[4-(4-carbamoylphenoxy)benzoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]-methylamino]-5-[(2S)-2-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 168272159
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[4-[[4-(4-fluorophenoxy)benzoyl]amino]butanoylamino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]-methylamino]-5-[(2S)-2-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 168274230
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[4-[[4-(4-carbamoylphenoxy)benzoyl]amino]butanoylamino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]-methylamino]-5-[(2S)-2-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 168283674

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 166634926) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNCc1ccco1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HVNDAAHDMWSSJS-XDIGFQIYSA-N. The full InChI is InChI=1S/C40H57N7O11/c1-24(2)18-29(37(53)47-32(40(56)57)20-26-12-7-4-8-13-26)44-39(55)31(21-35(50)51)46-38(54)30(19-25-10-5-3-6-11-25)45-36(52)28(15-16-33(41)48)43-34(49)23-42-22-27-14-9-17-58-27/h4,7-9,12-14,17,24-25,28-32,42H,3,5-6,10-11,15-16,18-23H2,1-2H3,(H2,41,48)(H,43,49)(H,44,55)(H,45,52)(H,46,54)(H,47,53)(H,50,51)(H,56,57)/t28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 811.93 g/mol, XLogP of 0.88, 25 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166634926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).