N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide

C66H84N16O14 — CID 88958124

About N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide (PubChem CID 88958124) has the molecular formula C66H84N16O14 and a molecular weight of 1325.50 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide
• PubChem CID: 88958124
• Molecular Formula: C66H84N16O14
• Molecular Weight: 1325.50 g/mol
• Exact Mass: 1324.64
• IUPAC Name: N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide
• SMILES: CC(O)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)C1CCC(=O)N1)CC1=CN=CC1)C(=O)NC(CCCN=C(N)N)C(=O)CN1CCCC1C(=O)NCC(N)=O
• InChI: InChI=1S/C66H84N16O14/c1-36(84)24-49(60(91)76-47(12-6-21-71-66(68)69)56(87)34-82-23-7-13-54(82)65(96)74-33-57(67)88)78-62(93)52(28-41-32-73-46-11-5-3-9-44(41)46)80-61(92)50(26-37-14-16-42(85)17-15-37)79-64(95)53(35-83)81-63(94)51(27-40-31-72-45-10-4-2-8-43(40)45)77-59(90)39(25-38-20-22-70-30-38)29-55(86)48-18-19-58(89)75-48/h2-5,8-11,14-17,22,30-32,36,39,47-54,72-73,83-85H,6-7,12-13,18-21,23-29,33-35H2,1H3,(H2,67,88)(H,74,96)(H,75,89)(H,76,91)(H,77,90)(H,78,93)(H,79,95)(H,80,92)(H,81,94)(H4,68,69,71)
• InChIKey: FDMAUZPUTAZKID-UHFFFAOYSA-N
• XLogP: -1.65
• TPSA: 482.30 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.50
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide (CID 88958124) is N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide is CC(O)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)C1CCC(=O)N1)CC1=CN=CC1)C(=O)NC(CCCN=C(N)N)C(=O)CN1CCCC1C(=O)NCC(N)=O.

What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide?

The InChIKey is FDMAUZPUTAZKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84N16O14/c1-36(84)24-49(60(91)76-47(12-6-21-71-66(68)69)56(87)34-82-23-7-13-54(82)65(96)74-33-57(67)88)78-62(93)52(28-41-32-73-46-11-5-3-9-44(41)46)80-61(92)50(26-37-14-16-42(85)17-15-37)79-64(95)53(35-83)81-63(94)51(27-40-31-72-45-10-4-2-8-43(40)45)77-59(90)39(25-38-20-22-70-30-38)29-55(86)48-18-19-58(89)75-48/h2-5,8-11,14-17,22,30-32,36,39,47-54,72-73,83-85H,6-7,12-13,18-21,23-29,33-35H2,1H3,(H2,67,88)(H,74,96)(H,75,89)(H,76,91)(H,77,90)(H,78,93)(H,79,95)(H,80,92)(H,81,94)(H4,68,69,71).

What are the key properties of N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide?

N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide has a molecular weight of 1325.50 g/mol, XLogP of -1.65, 36 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[4-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[3-(1H-indol-3-yl)-2-[[4-oxo-4-(5-oxopyrrolidin-2-yl)-2-(3H-pyrrol-4-ylmethyl)butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88958124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).