(4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid

C35H59N5O11 — CID 507053

IUPAC(4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
SMILESCCC[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)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C35H59N5O11/c1-6-11-24(35(50)51)37-32(47)26(19-22-12-9-8-10-13-22)39-34(49)30(21(5)7-2)40-33(48)25(18-20(3)4)38-31(46)23(14-16-28(42)43)36-27(41)15-17-29(44)45/h20-26,30H,6-19H2,1-5H3,(H,36,41)(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,42,43)(H,44,45)(H,50,51)/t21-,23+,24-,25-,26-,30-/m0/s1
InChIKeyKXMYIIZLASQWNZ-AJSSQJHRSA-N
MW725.88 g/mol
LogP2.09
Rot. Bonds24

About (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid

(4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid (PubChem CID 507053) has the molecular formula C35H59N5O11 and a molecular weight of 725.88 g/mol. Its IUPAC name is (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
PubChem CID507053
Molecular FormulaC35H59N5O11
Molecular Weight725.88 g/mol
Exact Mass725.42
IUPAC Name(4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
SMILESCCC[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)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C35H59N5O11/c1-6-11-24(35(50)51)37-32(47)26(19-22-12-9-8-10-13-22)39-34(49)30(21(5)7-2)40-33(48)25(18-20(3)4)38-31(46)23(14-16-28(42)43)36-27(41)15-17-29(44)45/h20-26,30H,6-19H2,1-5H3,(H,36,41)(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,42,43)(H,44,45)(H,50,51)/t21-,23+,24-,25-,26-,30-/m0/s1
InChIKeyKXMYIIZLASQWNZ-AJSSQJHRSA-N
XLogP2.09
TPSA257.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.88
LogP ≤ 52.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?
The IUPAC name of (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid (CID 507053) is (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid is CCC[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)CCC(=O)O)[C@@H](C)CC)C(=O)O.
What is the InChIKey of (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?
The InChIKey is KXMYIIZLASQWNZ-AJSSQJHRSA-N. The full InChI is InChI=1S/C35H59N5O11/c1-6-11-24(35(50)51)37-32(47)26(19-22-12-9-8-10-13-22)39-34(49)30(21(5)7-2)40-33(48)25(18-20(3)4)38-31(46)23(14-16-28(42)43)36-27(41)15-17-29(44)45/h20-26,30H,6-19H2,1-5H3,(H,36,41)(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,42,43)(H,44,45)(H,50,51)/t21-,23+,24-,25-,26-,30-/m0/s1.
What are the key properties of (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?
(4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid has a molecular weight of 725.88 g/mol, XLogP of 2.09, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[(2S)-1-[[(2S,3S)-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]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 507053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).