(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C43H74N6O11 — CID 506578

IUPAC(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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)CCCCCC(C)C
InChIInChI=1S/C43H74N6O11/c1-9-27(7)37(42(59)49-38(29-18-14-12-15-19-29)43(60)45-30(10-2)34(51)20-16-11-13-17-25(3)4)48-41(58)32(23-26(5)6)47-39(56)31(21-22-35(52)53)46-40(57)33(24-36(54)55)44-28(8)50/h25-27,29-33,37-38H,9-24H2,1-8H3,(H,44,50)(H,45,60)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,52,53)(H,54,55)/t27-,30-,31+,32-,33-,37-,38-/m0/s1
InChIKeyDPEUBYXKNYKDIW-BYKAUEDESA-N
MW851.10 g/mol
LogP3.51
Rot. Bonds29

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 506578) has the molecular formula C43H74N6O11 and a molecular weight of 851.10 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID506578
Molecular FormulaC43H74N6O11
Molecular Weight851.10 g/mol
Exact Mass850.54
IUPAC Name(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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)CCCCCC(C)C
InChIInChI=1S/C43H74N6O11/c1-9-27(7)37(42(59)49-38(29-18-14-12-15-19-29)43(60)45-30(10-2)34(51)20-16-11-13-17-25(3)4)48-41(58)32(23-26(5)6)47-39(56)31(21-22-35(52)53)46-40(57)33(24-36(54)55)44-28(8)50/h25-27,29-33,37-38H,9-24H2,1-8H3,(H,44,50)(H,45,60)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,52,53)(H,54,55)/t27-,30-,31+,32-,33-,37-,38-/m0/s1
InChIKeyDPEUBYXKNYKDIW-BYKAUEDESA-N
XLogP3.51
TPSA266.27 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.10
LogP ≤ 53.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 506578) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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)CCCCCC(C)C.
What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is DPEUBYXKNYKDIW-BYKAUEDESA-N. The full InChI is InChI=1S/C43H74N6O11/c1-9-27(7)37(42(59)49-38(29-18-14-12-15-19-29)43(60)45-30(10-2)34(51)20-16-11-13-17-25(3)4)48-41(58)32(23-26(5)6)47-39(56)31(21-22-35(52)53)46-40(57)33(24-36(54)55)44-28(8)50/h25-27,29-33,37-38H,9-24H2,1-8H3,(H,44,50)(H,45,60)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,52,53)(H,54,55)/t27-,30-,31+,32-,33-,37-,38-/m0/s1.
What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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 851.10 g/mol, XLogP of 3.51, 29 rotatable bonds, 8 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)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-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 506578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).