(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C43H58N8O14 — CID 127020991

IUPAC(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C43H58N8O14/c1-24(47-43(64)65-23-28-10-4-3-5-11-28)38(59)45-22-34(53)48-31(17-19-36(56)57)40(61)46-25(2)39(60)50-32(20-26-8-6-7-9-26)42(63)51-33(21-27-12-14-29(52)15-13-27)41(62)49-30(37(44)58)16-18-35(54)55/h3-5,10-15,24-26,30-33,52H,6-9,16-23H2,1-2H3,(H2,44,58)(H,45,59)(H,46,61)(H,47,64)(H,48,53)(H,49,62)(H,50,60)(H,51,63)(H,54,55)(H,56,57)/t24-,25-,30-,31-,32-,33-/m0/s1
InChIKeyNHZYGJYQIJWYMS-WBVMMGACSA-N
MW910.98 g/mol
LogP-0.40
Rot. Bonds26

About (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 127020991) has the molecular formula C43H58N8O14 and a molecular weight of 910.98 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
PubChem CID127020991
Molecular FormulaC43H58N8O14
Molecular Weight910.98 g/mol
Exact Mass910.41
IUPAC Name(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C43H58N8O14/c1-24(47-43(64)65-23-28-10-4-3-5-11-28)38(59)45-22-34(53)48-31(17-19-36(56)57)40(61)46-25(2)39(60)50-32(20-26-8-6-7-9-26)42(63)51-33(21-27-12-14-29(52)15-13-27)41(62)49-30(37(44)58)16-18-35(54)55/h3-5,10-15,24-26,30-33,52H,6-9,16-23H2,1-2H3,(H2,44,58)(H,45,59)(H,46,61)(H,47,64)(H,48,53)(H,49,62)(H,50,60)(H,51,63)(H,54,55)(H,56,57)/t24-,25-,30-,31-,32-,33-/m0/s1
InChIKeyNHZYGJYQIJWYMS-WBVMMGACSA-N
XLogP-0.40
TPSA350.85 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.98
LogP ≤ 5-0.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 127020991) is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is NHZYGJYQIJWYMS-WBVMMGACSA-N. The full InChI is InChI=1S/C43H58N8O14/c1-24(47-43(64)65-23-28-10-4-3-5-11-28)38(59)45-22-34(53)48-31(17-19-36(56)57)40(61)46-25(2)39(60)50-32(20-26-8-6-7-9-26)42(63)51-33(21-27-12-14-29(52)15-13-27)41(62)49-30(37(44)58)16-18-35(54)55/h3-5,10-15,24-26,30-33,52H,6-9,16-23H2,1-2H3,(H2,44,58)(H,45,59)(H,46,61)(H,47,64)(H,48,53)(H,49,62)(H,50,60)(H,51,63)(H,54,55)(H,56,57)/t24-,25-,30-,31-,32-,33-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 910.98 g/mol, XLogP of -0.40, 26 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-cyclopentylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 127020991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).