(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C35H58N6O12 — CID 506563

IUPAC(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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](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)C1CCCCC1)C(=O)O
InChIInChI=1S/C35H58N6O12/c1-7-19(5)28(33(50)41-29(21-12-10-9-11-13-21)34(51)37-22(8-2)35(52)53)40-32(49)24(16-18(3)4)39-30(47)23(14-15-26(43)44)38-31(48)25(17-27(45)46)36-20(6)42/h18-19,21-25,28-29H,7-17H2,1-6H3,(H,36,42)(H,37,51)(H,38,48)(H,39,47)(H,40,49)(H,41,50)(H,43,44)(H,45,46)(H,52,53)/t19-,22-,23+,24-,25-,28-,29-/m0/s1
InChIKeyMKIJUXYNRWWQOD-XWIITXDLSA-N
MW754.88 g/mol
LogP0.42
Rot. Bonds23

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 506563) has the molecular formula C35H58N6O12 and a molecular weight of 754.88 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID506563
Molecular FormulaC35H58N6O12
Molecular Weight754.88 g/mol
Exact Mass754.41
IUPAC Name(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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](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)C1CCCCC1)C(=O)O
InChIInChI=1S/C35H58N6O12/c1-7-19(5)28(33(50)41-29(21-12-10-9-11-13-21)34(51)37-22(8-2)35(52)53)40-32(49)24(16-18(3)4)39-30(47)23(14-15-26(43)44)38-31(48)25(17-27(45)46)36-20(6)42/h18-19,21-25,28-29H,7-17H2,1-6H3,(H,36,42)(H,37,51)(H,38,48)(H,39,47)(H,40,49)(H,41,50)(H,43,44)(H,45,46)(H,52,53)/t19-,22-,23+,24-,25-,28-,29-/m0/s1
InChIKeyMKIJUXYNRWWQOD-XWIITXDLSA-N
XLogP0.42
TPSA286.50 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 50.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 506563) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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](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)C1CCCCC1)C(=O)O.
What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is MKIJUXYNRWWQOD-XWIITXDLSA-N. The full InChI is InChI=1S/C35H58N6O12/c1-7-19(5)28(33(50)41-29(21-12-10-9-11-13-21)34(51)37-22(8-2)35(52)53)40-32(49)24(16-18(3)4)39-30(47)23(14-15-26(43)44)38-31(48)25(17-27(45)46)36-20(6)42/h18-19,21-25,28-29H,7-17H2,1-6H3,(H,36,42)(H,37,51)(H,38,48)(H,39,47)(H,40,49)(H,41,50)(H,43,44)(H,45,46)(H,52,53)/t19-,22-,23+,24-,25-,28-,29-/m0/s1.
What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]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,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 754.88 g/mol, XLogP of 0.42, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 506563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).