(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C57H83N9O14 — CID 90222123

About (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90222123) has the molecular formula C57H83N9O14 and a molecular weight of 1118.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 90222123
• Molecular Formula: C57H83N9O14
• Molecular Weight: 1118.34 g/mol
• Exact Mass: 1117.61
• IUPAC Name: (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)C(C)CC
• InChI: InChI=1S/C57H83N9O14/c1-10-12-20-39(59-48(69)40(22-15-16-25-46(68)79-9)60-51(72)45-30-36(67)32-66(45)56(78)80-57(6,7)8)49(70)63-47(34(5)11-2)52(73)62-41(28-33(3)4)53(74)64-26-17-23-43(64)50(71)61-42(54(75)65-27-18-24-44(65)55(76)77)29-35-31-58-38-21-14-13-19-37(35)38/h13-14,16,19,21,25,31,33-34,39-45,47,58H,10-12,15,17-18,20,22-24,26-30,32H2,1-9H3,(H,59,69)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,76,77)/b25-16+/t34?,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1
• InChIKey: UBGGVCAYEQLZBN-RPYGLPIDSA-N
• XLogP: 3.57
• TPSA: 312.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.34
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 90222123) is (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCCC[C@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)C(C)CC.

What is the InChIKey of (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UBGGVCAYEQLZBN-RPYGLPIDSA-N. The full InChI is InChI=1S/C57H83N9O14/c1-10-12-20-39(59-48(69)40(22-15-16-25-46(68)79-9)60-51(72)45-30-36(67)32-66(45)56(78)80-57(6,7)8)49(70)63-47(34(5)11-2)52(73)62-41(28-33(3)4)53(74)64-26-17-23-43(64)50(71)61-42(54(75)65-27-18-24-44(65)55(76)77)29-35-31-58-38-21-14-13-19-37(35)38/h13-14,16,19,21,25,31,33-34,39-45,47,58H,10-12,15,17-18,20,22-24,26-30,32H2,1-9H3,(H,59,69)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,76,77)/b25-16+/t34?,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1.

What are the key properties of (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1118.34 g/mol, XLogP of 3.57, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90222123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).