(4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid

C50H68N9O21P — CID 25271576

About (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid

(4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid (PubChem CID 25271576) has the molecular formula C50H68N9O21P and a molecular weight of 1162.11 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid
• PubChem CID: 25271576
• Molecular Formula: C50H68N9O21P
• Molecular Weight: 1162.11 g/mol
• Exact Mass: 1161.43
• IUPAC Name: (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)Cc1ccc(OP(=O)(O)O)cc1
• InChI: InChI=1S/C50H68N9O21P/c1-3-27(2)43(58-47(73)35(17-20-41(66)67)55-46(72)34(16-19-40(64)65)56-48(74)36(23-28-8-5-4-6-9-28)57-44(70)32(51)24-42(68)69)50(76)59-21-7-10-37(59)49(75)52-25-38(61)54-33(15-18-39(62)63)45(71)53-30(26-60)22-29-11-13-31(14-12-29)80-81(77,78)79/h4-6,8-9,11-14,26-27,30,32-37,43H,3,7,10,15-25,51H2,1-2H3,(H,52,75)(H,53,71)(H,54,61)(H,55,72)(H,56,74)(H,57,70)(H,58,73)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,77,78,79)/t27-,30-,32-,33-,34-,35-,36-,37-,43-/m0/s1
• InChIKey: OEZAKLINTLWFRW-XRVODLAOSA-N
• XLogP: -2.40
• TPSA: 483.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.11
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid (CID 25271576) is (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)Cc1ccc(OP(=O)(O)O)cc1.

What is the InChIKey of (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid?

The InChIKey is OEZAKLINTLWFRW-XRVODLAOSA-N. The full InChI is InChI=1S/C50H68N9O21P/c1-3-27(2)43(58-47(73)35(17-20-41(66)67)55-46(72)34(16-19-40(64)65)56-48(74)36(23-28-8-5-4-6-9-28)57-44(70)32(51)24-42(68)69)50(76)59-21-7-10-37(59)49(75)52-25-38(61)54-33(15-18-39(62)63)45(71)53-30(26-60)22-29-11-13-31(14-12-29)80-81(77,78)79/h4-6,8-9,11-14,26-27,30,32-37,43H,3,7,10,15-25,51H2,1-2H3,(H,52,75)(H,53,71)(H,54,61)(H,55,72)(H,56,74)(H,57,70)(H,58,73)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,77,78,79)/t27-,30-,32-,33-,34-,35-,36-,37-,43-/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid?

(4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid has a molecular weight of 1162.11 g/mol, XLogP of -2.40, 35 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 25271576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).