(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid

C44H57N9O13S — CID 11513546

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C44H57N9O13S/c1-4-25(2)38(51-42(59)37(24-67)46-26(3)54)43(60)49-35(22-29-12-18-32(55)19-13-29)40(57)47-33(7-5-6-20-45)39(56)48-34(21-27-8-14-30(15-9-27)52(63)64)41(58)50-36(44(61)62)23-28-10-16-31(17-11-28)53(65)66/h8-19,25,33-38,55,67H,4-7,20-24,45H2,1-3H3,(H,46,54)(H,47,57)(H,48,56)(H,49,60)(H,50,58)(H,51,59)(H,61,62)/t25-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyYTKNXUJJRVGMTM-ZRUDDMCFSA-N
MW952.06 g/mol
LogP1.35
Rot. Bonds27

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 11513546) has the molecular formula C44H57N9O13S and a molecular weight of 952.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID11513546
Molecular FormulaC44H57N9O13S
Molecular Weight952.06 g/mol
Exact Mass951.38
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C44H57N9O13S/c1-4-25(2)38(51-42(59)37(24-67)46-26(3)54)43(60)49-35(22-29-12-18-32(55)19-13-29)40(57)47-33(7-5-6-20-45)39(56)48-34(21-27-8-14-30(15-9-27)52(63)64)41(58)50-36(44(61)62)23-28-10-16-31(17-11-28)53(65)66/h8-19,25,33-38,55,67H,4-7,20-24,45H2,1-3H3,(H,46,54)(H,47,57)(H,48,56)(H,49,60)(H,50,58)(H,51,59)(H,61,62)/t25-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyYTKNXUJJRVGMTM-ZRUDDMCFSA-N
XLogP1.35
TPSA344.43 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.06
LogP ≤ 51.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid (CID 11513546) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is YTKNXUJJRVGMTM-ZRUDDMCFSA-N. The full InChI is InChI=1S/C44H57N9O13S/c1-4-25(2)38(51-42(59)37(24-67)46-26(3)54)43(60)49-35(22-29-12-18-32(55)19-13-29)40(57)47-33(7-5-6-20-45)39(56)48-34(21-27-8-14-30(15-9-27)52(63)64)41(58)50-36(44(61)62)23-28-10-16-31(17-11-28)53(65)66/h8-19,25,33-38,55,67H,4-7,20-24,45H2,1-3H3,(H,46,54)(H,47,57)(H,48,56)(H,49,60)(H,50,58)(H,51,59)(H,61,62)/t25-,33-,34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 952.06 g/mol, XLogP of 1.35, 27 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 11513546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).