(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C40H64N6O12 — CID 6479563

IUPAC(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESC/C=C/C(=O)C(=O)[C@H](CC)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](CC(=O)O)NC(C)=O)[C@H](C)CC
InChIInChI=1S/C40H64N6O12/c1-8-14-31(48)35(53)26(10-3)42-37(55)29(20-25-15-12-11-13-16-25)45-40(58)34(23(6)9-2)46-39(57)28(19-22(4)5)44-36(54)27(17-18-32(49)50)43-38(56)30(21-33(51)52)41-24(7)47/h8,14,22-23,25-30,34H,9-13,15-21H2,1-7H3,(H,41,47)(H,42,55)(H,43,56)(H,44,54)(H,45,58)(H,46,57)(H,49,50)(H,51,52)/b14-8+/t23-,26+,27-,28+,29+,30+,34+/m1/s1
InChIKeyMPDQWIQJLSFEQT-QSBIMMSTSA-N
MW820.98 g/mol
LogP1.44
Rot. Bonds26

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 6479563) has the molecular formula C40H64N6O12 and a molecular weight of 820.98 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID6479563
Molecular FormulaC40H64N6O12
Molecular Weight820.98 g/mol
Exact Mass820.46
IUPAC Name(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESC/C=C/C(=O)C(=O)[C@H](CC)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](CC(=O)O)NC(C)=O)[C@H](C)CC
InChIInChI=1S/C40H64N6O12/c1-8-14-31(48)35(53)26(10-3)42-37(55)29(20-25-15-12-11-13-16-25)45-40(58)34(23(6)9-2)46-39(57)28(19-22(4)5)44-36(54)27(17-18-32(49)50)43-38(56)30(21-33(51)52)41-24(7)47/h8,14,22-23,25-30,34H,9-13,15-21H2,1-7H3,(H,41,47)(H,42,55)(H,43,56)(H,44,54)(H,45,58)(H,46,57)(H,49,50)(H,51,52)/b14-8+/t23-,26+,27-,28+,29+,30+,34+/m1/s1
InChIKeyMPDQWIQJLSFEQT-QSBIMMSTSA-N
XLogP1.44
TPSA283.34 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.98
LogP ≤ 51.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-4-((S)-1-{(S)-1-[(R)-2-(1-Allyl-5-methyl-2,3-dioxo-hexylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propylcarbamoyl}-2-methyl-propylcarbamoyl)-4-((S)-2-amino-3-carboxy-propionylamino)-butyric acid
CID 44375559
(S)-4-((S)-2-Amino-3-carboxy-propionylamino)-4-[(S)-1-((S)-1-{(R)-2-[1-(2-cyclohex-3-enyl-2-oxo-acetyl)-but-3-enylcarbamoyl]-pyrrolidine-1-carbonyl}-2-methyl-propylcarbamoyl)-2-methyl-propylcarbamoyl]-butyric acid
CID 44375653
Gageostatin C
CID 139583883
(4S)-4-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1R)-1-(2-cyclohex-3-en-1-yl-2-oxo-acetyl)but-3-enyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid
CID 481470
(4S)-5-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1R)-1-allyl-5-methyl-2,3-dioxo-hexyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid
CID 481471
(4R)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-cyclohexyl-2-[[(1S)-1-ethyl-2-oxo-pentyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
CID 506577
(4R)-5-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-carboxybut-3-enyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid
CID 507055
(4S)-5-[[(1R)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-carboxybut-3-enyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid
CID 507070
(4R)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
CID 3006642
(4R)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[1-[3-(1-carboxybut-3-enylamino)-2,3-dioxo-propanoyl]but-3-enylamino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
CID 3006648
2-[(2R)-2-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-3-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[1-[3-(1-carboxybut-3-enylamino)-2,3-dioxo-propanoyl]but-3-enylamino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-propyl]propanedioic acid
CID 3006649
(4R)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-ethyl-2-oxo-pentyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
CID 3008533

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 6479563) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is C/C=C/C(=O)C(=O)[C@H](CC)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](CC(=O)O)NC(C)=O)[C@H](C)CC.
What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is MPDQWIQJLSFEQT-QSBIMMSTSA-N. The full InChI is InChI=1S/C40H64N6O12/c1-8-14-31(48)35(53)26(10-3)42-37(55)29(20-25-15-12-11-13-16-25)45-40(58)34(23(6)9-2)46-39(57)28(19-22(4)5)44-36(54)27(17-18-32(49)50)43-38(56)30(21-33(51)52)41-24(7)47/h8,14,22-23,25-30,34H,9-13,15-21H2,1-7H3,(H,41,47)(H,42,55)(H,43,56)(H,44,54)(H,45,58)(H,46,57)(H,49,50)(H,51,52)/b14-8+/t23-,26+,27-,28+,29+,30+,34+/m1/s1.
What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 820.98 g/mol, XLogP of 1.44, 26 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 6479563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).