(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid

C40H64N6O14 — CID 507070

IUPAC(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
SMILESC=CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C40H64N6O14/c1-6-11-27(40(59)60)43-37(56)29(21-24-12-9-8-10-13-24)45-39(58)34(23(5)7-2)46-38(57)28(20-22(3)4)44-36(55)26(15-18-32(50)51)42-35(54)25(14-17-31(48)49)41-30(47)16-19-33(52)53/h6,22-29,34H,1,7-21H2,2-5H3,(H,41,47)(H,42,54)(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t23-,25-,26+,27-,28-,29-,34-/m0/s1
InChIKeyNCKDLILIXGLEAP-IWSRQXJMSA-N
MW852.98 g/mol
LogP1.21
Rot. Bonds29

About (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid

(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid (PubChem CID 507070) has the molecular formula C40H64N6O14 and a molecular weight of 852.98 g/mol. Its IUPAC name is (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
PubChem CID507070
Molecular FormulaC40H64N6O14
Molecular Weight852.98 g/mol
Exact Mass852.45
IUPAC Name(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
SMILESC=CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C40H64N6O14/c1-6-11-27(40(59)60)43-37(56)29(21-24-12-9-8-10-13-24)45-39(58)34(23(5)7-2)46-38(57)28(20-22(3)4)44-36(55)26(15-18-32(50)51)42-35(54)25(14-17-31(48)49)41-30(47)16-19-33(52)53/h6,22-29,34H,1,7-21H2,2-5H3,(H,41,47)(H,42,54)(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t23-,25-,26+,27-,28-,29-,34-/m0/s1
InChIKeyNCKDLILIXGLEAP-IWSRQXJMSA-N
XLogP1.21
TPSA323.80 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.98
LogP ≤ 51.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Ac-Gln-Cha-Asp-Leu-Gly-Leu-OH
CID 166630482
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 3010052
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 3010056
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid
CID 3010058
Gageostatin C
CID 139583883
L-Glutamine, 4-(4-amino-2,5-cyclohexadien-1-yl)-L-2-aminobutanoyl-L-isoleucyl-, trans-
CID 3086431
L-Glutamine, 4-(4-amino-2,5-cyclohexadien-1-yl)-L-2-aminobutanoyl-L-isoleucyl-N-methyl-, trans-
CID 3086433
1-[[(2S)-2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]cyclopropanecarboxylic acid
CID 497576
1-[[(2S)-2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-3-methyl-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]cyclopropanecarboxylic acid
CID 497577
1-[[(2S)-2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]cyclopropanecarboxylic acid
CID 497578
1-[[(2S)-2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]cyclopropanecarboxylic acid
CID 497579
(4R)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
CID 506563

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid (CID 507070) is (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid is C=CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)[C@@H](C)CC)C(=O)O.
What is the InChIKey of (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?
The InChIKey is NCKDLILIXGLEAP-IWSRQXJMSA-N. The full InChI is InChI=1S/C40H64N6O14/c1-6-11-27(40(59)60)43-37(56)29(21-24-12-9-8-10-13-24)45-39(58)34(23(5)7-2)46-38(57)28(20-22(3)4)44-36(55)26(15-18-32(50)51)42-35(54)25(14-17-31(48)49)41-30(47)16-19-33(52)53/h6,22-29,34H,1,7-21H2,2-5H3,(H,41,47)(H,42,54)(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t23-,25-,26+,27-,28-,29-,34-/m0/s1.
What are the key properties of (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid has a molecular weight of 852.98 g/mol, XLogP of 1.21, 29 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 507070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).