(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-11-methyl-4,5-dioxododec-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

C45H74N6O12 — CID 6479564

IUPAC(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-11-methyl-4,5-dioxododec-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
SMILESCC[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](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)C(=O)/C=C/CCCC(C)C
InChIInChI=1S/C45H74N6O12/c1-9-28(7)39(51-44(62)33(23-27(5)6)49-41(59)32(21-22-37(54)55)48-43(61)35(25-38(56)57)46-29(8)52)45(63)50-34(24-30-18-14-12-15-19-30)42(60)47-31(10-2)40(58)36(53)20-16-11-13-17-26(3)4/h16,20,26-28,30-35,39H,9-15,17-19,21-25H2,1-8H3,(H,46,52)(H,47,60)(H,48,61)(H,49,59)(H,50,63)(H,51,62)(H,54,55)(H,56,57)/b20-16+/t28-,31+,32-,33+,34+,35+,39+/m1/s1
InChIKeyWJQMQLHJRVOEAA-NPFCEYTISA-N
MW891.12 g/mol
LogP3.25
Rot. Bonds30

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-11-methyl-4,5-dioxododec-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)-11-methyl-4,5-dioxododec-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 6479564) has the molecular formula C45H74N6O12 and a molecular weight of 891.12 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)-11-methyl-4,5-dioxododec-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)-11-methyl-4,5-dioxododec-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 CID6479564
Molecular FormulaC45H74N6O12
Molecular Weight891.12 g/mol
Exact Mass890.54
IUPAC Name(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-11-methyl-4,5-dioxododec-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
SMILESCC[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](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)C(=O)/C=C/CCCC(C)C
InChIInChI=1S/C45H74N6O12/c1-9-28(7)39(51-44(62)33(23-27(5)6)49-41(59)32(21-22-37(54)55)48-43(61)35(25-38(56)57)46-29(8)52)45(63)50-34(24-30-18-14-12-15-19-30)42(60)47-31(10-2)40(58)36(53)20-16-11-13-17-26(3)4/h16,20,26-28,30-35,39H,9-15,17-19,21-25H2,1-8H3,(H,46,52)(H,47,60)(H,48,61)(H,49,59)(H,50,63)(H,51,62)(H,54,55)(H,56,57)/b20-16+/t28-,31+,32-,33+,34+,35+,39+/m1/s1
InChIKeyWJQMQLHJRVOEAA-NPFCEYTISA-N
XLogP3.25
TPSA283.34 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.12
LogP ≤ 53.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-11-methyl-4,5-dioxododec-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)-11-methyl-4,5-dioxododec-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)-11-methyl-4,5-dioxododec-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 6479564) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-11-methyl-4,5-dioxododec-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)-11-methyl-4,5-dioxododec-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)-11-methyl-4,5-dioxododec-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 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](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)C(=O)/C=C/CCCC(C)C.
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)-11-methyl-4,5-dioxododec-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 WJQMQLHJRVOEAA-NPFCEYTISA-N. The full InChI is InChI=1S/C45H74N6O12/c1-9-28(7)39(51-44(62)33(23-27(5)6)49-41(59)32(21-22-37(54)55)48-43(61)35(25-38(56)57)46-29(8)52)45(63)50-34(24-30-18-14-12-15-19-30)42(60)47-31(10-2)40(58)36(53)20-16-11-13-17-26(3)4/h16,20,26-28,30-35,39H,9-15,17-19,21-25H2,1-8H3,(H,46,52)(H,47,60)(H,48,61)(H,49,59)(H,50,63)(H,51,62)(H,54,55)(H,56,57)/b20-16+/t28-,31+,32-,33+,34+,35+,39+/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)-11-methyl-4,5-dioxododec-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)-11-methyl-4,5-dioxododec-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 891.12 g/mol, XLogP of 3.25, 30 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)-11-methyl-4,5-dioxododec-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 6479564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).