(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C47H69N12O17P — CID 90166768

About (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 90166768) has the molecular formula C47H69N12O17P and a molecular weight of 1105.11 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 90166768
• Molecular Formula: C47H69N12O17P
• Molecular Weight: 1105.11 g/mol
• Exact Mass: 1104.46
• IUPAC Name: (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NC(C)C(N)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C47H69N12O17P/c1-24(2)17-30(40(65)53-32(19-29-21-49-23-50-29)42(67)56-34(22-60)43(68)57-38(26(4)76-77(73,74)75)45(70)51-25(3)39(48)64)54-44(69)35-13-9-15-58(35)47(72)36-14-10-16-59(36)46(71)33(20-37(62)63)55-41(66)31(52-27(5)61)18-28-11-7-6-8-12-28/h6-8,11-12,21,23-26,30-36,38,60H,9-10,13-20,22H2,1-5H3,(H2,48,64)(H,49,50)(H,51,70)(H,52,61)(H,53,65)(H,54,69)(H,55,66)(H,56,67)(H,57,68)(H,62,63)(H2,73,74,75)/t25?,26-,30+,31+,32+,33+,34+,35+,36?,38+/m1/s1
• InChIKey: PMJPRLDWTFBOQK-NHOWKXNPSA-N
• XLogP: -3.89
• TPSA: 440.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.11
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 90166768) is (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NC(C)C(N)=O)[C@@H](C)OP(=O)(O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is PMJPRLDWTFBOQK-NHOWKXNPSA-N. The full InChI is InChI=1S/C47H69N12O17P/c1-24(2)17-30(40(65)53-32(19-29-21-49-23-50-29)42(67)56-34(22-60)43(68)57-38(26(4)76-77(73,74)75)45(70)51-25(3)39(48)64)54-44(69)35-13-9-15-58(35)47(72)36-14-10-16-59(36)46(71)33(20-37(62)63)55-41(66)31(52-27(5)61)18-28-11-7-6-8-12-28/h6-8,11-12,21,23-26,30-36,38,60H,9-10,13-20,22H2,1-5H3,(H2,48,64)(H,49,50)(H,51,70)(H,52,61)(H,53,65)(H,54,69)(H,55,66)(H,56,67)(H,57,68)(H,62,63)(H2,73,74,75)/t25?,26-,30+,31+,32+,33+,34+,35+,36?,38+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 1105.11 g/mol, XLogP of -3.89, 28 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 90166768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).