(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

C59H73N17O15 — CID 46864533

About (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 46864533) has the molecular formula C59H73N17O15 and a molecular weight of 1260.34 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 46864533
• Molecular Formula: C59H73N17O15
• Molecular Weight: 1260.34 g/mol
• Exact Mass: 1259.55
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
• InChI: InChI=1S/C59H73N17O15/c60-16-6-5-12-40(59(91)76-17-7-13-47(76)58(90)65-27-50(81)82)69-52(84)41(18-31-23-63-37-10-3-1-8-35(31)37)71-56(88)45(22-49(79)80)74-55(87)44(21-34-26-62-30-67-34)73-57(89)46(28-77)75-53(85)42(19-32-24-64-38-11-4-2-9-36(32)38)70-54(86)43(20-33-25-61-29-66-33)72-51(83)39-14-15-48(78)68-39/h1-4,8-11,23-26,29-30,39-47,63-64,77H,5-7,12-22,27-28,60H2,(H,61,66)(H,62,67)(H,65,90)(H,68,78)(H,69,84)(H,70,86)(H,71,88)(H,72,83)(H,73,89)(H,74,87)(H,75,85)(H,79,80)(H,81,82)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: YWYYSXFRCYYCHI-CSYZDTNESA-N
• XLogP: -3.17
• TPSA: 492.00 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.34
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 46864533) is (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is YWYYSXFRCYYCHI-CSYZDTNESA-N. The full InChI is InChI=1S/C59H73N17O15/c60-16-6-5-12-40(59(91)76-17-7-13-47(76)58(90)65-27-50(81)82)69-52(84)41(18-31-23-63-37-10-3-1-8-35(31)37)71-56(88)45(22-49(79)80)74-55(87)44(21-34-26-62-30-67-34)73-57(89)46(28-77)75-53(85)42(19-32-24-64-38-11-4-2-9-36(32)38)70-54(86)43(20-33-25-61-29-66-33)72-51(83)39-14-15-48(78)68-39/h1-4,8-11,23-26,29-30,39-47,63-64,77H,5-7,12-22,27-28,60H2,(H,61,66)(H,62,67)(H,65,90)(H,68,78)(H,69,84)(H,70,86)(H,71,88)(H,72,83)(H,73,89)(H,74,87)(H,75,85)(H,79,80)(H,81,82)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1260.34 g/mol, XLogP of -3.17, 33 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46864533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).