(2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide

C66H92N12O13 — CID 58455178

About (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide

(2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide (PubChem CID 58455178) has the molecular formula C66H92N12O13 and a molecular weight of 1261.53 g/mol. Its IUPAC name is (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide
• PubChem CID: 58455178
• Molecular Formula: C66H92N12O13
• Molecular Weight: 1261.53 g/mol
• Exact Mass: 1260.69
• IUPAC Name: (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide
• SMILES: CNCCCC[C@@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)C1CCC(=O)N1)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)CCC(C)=O
• InChI: InChI=1S/C66H92N12O13/c1-39(2)27-52(59(85)32-43(12-9-25-71-66(67)68)65(91)78-26-10-15-55(78)56(82)22-16-40(3)80)75-62(88)42(11-7-8-24-69-4)31-58(84)53(28-41-17-19-48(81)20-18-41)76-64(90)46(37-79)34-60(86)54(30-45-35-72-50-14-6-5-13-49(45)50)77-63(89)44(29-47-36-70-38-73-47)33-57(83)51-21-23-61(87)74-51/h5-6,13-14,17-20,35-36,38-39,42-44,46,51-55,69,72,79,81H,7-12,15-16,21-34,37H2,1-4H3,(H,70,73)(H,74,87)(H,75,88)(H,76,90)(H,77,89)(H4,67,68,71)/t42-,43+,44+,46-,51?,52-,53-,54-,55+/m0/s1
• InChIKey: YHJXILGYPNZIJS-MSPPJQRZSA-N
• XLogP: 3.07
• TPSA: 400.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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 (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide?

The IUPAC name of (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide (CID 58455178) is (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide.

What is the SMILES notation for (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide?

The canonical SMILES for (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide is CNCCCC[C@@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)C1CCC(=O)N1)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)CCC(C)=O.

What is the InChIKey of (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide?

The InChIKey is YHJXILGYPNZIJS-MSPPJQRZSA-N. The full InChI is InChI=1S/C66H92N12O13/c1-39(2)27-52(59(85)32-43(12-9-25-71-66(67)68)65(91)78-26-10-15-55(78)56(82)22-16-40(3)80)75-62(88)42(11-7-8-24-69-4)31-58(84)53(28-41-17-19-48(81)20-18-41)76-64(90)46(37-79)34-60(86)54(30-45-35-72-50-14-6-5-13-49(45)50)77-63(89)44(29-47-36-70-38-73-47)33-57(83)51-21-23-61(87)74-51/h5-6,13-14,17-20,35-36,38-39,42-44,46,51-55,69,72,79,81H,7-12,15-16,21-34,37H2,1-4H3,(H,70,73)(H,74,87)(H,75,88)(H,76,90)(H,77,89)(H4,67,68,71)/t42-,43+,44+,46-,51?,52-,53-,54-,55+/m0/s1.

What are the key properties of (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide?

(2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide has a molecular weight of 1261.53 g/mol, XLogP of 3.07, 41 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(4S,7R)-10-(diaminomethylideneamino)-2-methyl-5-oxo-7-[(2R)-2-(4-oxopentanoyl)pyrrolidine-1-carbonyl]decan-4-yl]-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-2-[4-(methylamino)butyl]-4-oxohexanamide is sourced from PubChem (CID 58455178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).