(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C31H40N4O9 — CID 10555750

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C31H40N4O9/c1-18(2)14-23(28(39)34-24(16-26(37)38)29(40)35-27(19(3)4)30(41)42)33-25(36)15-20-10-12-22(13-11-20)32-31(43)44-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27H,14-17H2,1-4H3,(H,32,43)(H,33,36)(H,34,39)(H,35,40)(H,37,38)(H,41,42)/t23-,24-,27-/m0/s1
InChIKeyIPARCMMQODDIFE-DPZBCOQUSA-N
MW612.68 g/mol
LogP2.69
Rot. Bonds16

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 10555750) has the molecular formula C31H40N4O9 and a molecular weight of 612.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID10555750
Molecular FormulaC31H40N4O9
Molecular Weight612.68 g/mol
Exact Mass612.28
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C31H40N4O9/c1-18(2)14-23(28(39)34-24(16-26(37)38)29(40)35-27(19(3)4)30(41)42)33-25(36)15-20-10-12-22(13-11-20)32-31(43)44-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27H,14-17H2,1-4H3,(H,32,43)(H,33,36)(H,34,39)(H,35,40)(H,37,38)(H,41,42)/t23-,24-,27-/m0/s1
InChIKeyIPARCMMQODDIFE-DPZBCOQUSA-N
XLogP2.69
TPSA200.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 10555750) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is IPARCMMQODDIFE-DPZBCOQUSA-N. The full InChI is InChI=1S/C31H40N4O9/c1-18(2)14-23(28(39)34-24(16-26(37)38)29(40)35-27(19(3)4)30(41)42)33-25(36)15-20-10-12-22(13-11-20)32-31(43)44-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27H,14-17H2,1-4H3,(H,32,43)(H,33,36)(H,34,39)(H,35,40)(H,37,38)(H,41,42)/t23-,24-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 612.68 g/mol, XLogP of 2.69, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-(phenylmethoxycarbonylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10555750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).