(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C49H71N10O19P — CID 175930709

About (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175930709) has the molecular formula C49H71N10O19P and a molecular weight of 1135.13 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175930709
• Molecular Formula: C49H71N10O19P
• Molecular Weight: 1135.13 g/mol
• Exact Mass: 1134.46
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C49H71N10O19P/c1-25(51)41(65)52-33(6-3-4-16-50)46(70)57-17-5-7-37(57)43(67)55-36(24-60)42(66)53-34(18-27-8-12-29(61)13-9-27)47(71)59-23-32(64)21-39(59)48(72)58-22-31(63)20-38(58)44(68)56-40(26(2)78-79(75,76)77)45(69)54-35(49(73)74)19-28-10-14-30(62)15-11-28/h8-15,25-26,31-40,60-64H,3-7,16-24,50-51H2,1-2H3,(H,52,65)(H,53,66)(H,54,69)(H,55,67)(H,56,68)(H,73,74)(H2,75,76,77)/t25-,26+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
• InChIKey: VKHFGHXXELWLOD-VXPQTRDHSA-N
• XLogP: -4.73
• TPSA: 463.68 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.13
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175930709) is (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)OP(=O)(O)O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is VKHFGHXXELWLOD-VXPQTRDHSA-N. The full InChI is InChI=1S/C49H71N10O19P/c1-25(51)41(65)52-33(6-3-4-16-50)46(70)57-17-5-7-37(57)43(67)55-36(24-60)42(66)53-34(18-27-8-12-29(61)13-9-27)47(71)59-23-32(64)21-39(59)48(72)58-22-31(63)20-38(58)44(68)56-40(26(2)78-79(75,76)77)45(69)54-35(49(73)74)19-28-10-14-30(62)15-11-28/h8-15,25-26,31-40,60-64H,3-7,16-24,50-51H2,1-2H3,(H,52,65)(H,53,66)(H,54,69)(H,55,67)(H,56,68)(H,73,74)(H2,75,76,77)/t25-,26+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1135.13 g/mol, XLogP of -4.73, 26 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-phosphonooxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175930709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).