(2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

C62H87N13O12 — CID 160754446

About (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 160754446) has the molecular formula C62H87N13O12 and a molecular weight of 1206.46 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 160754446
• Molecular Formula: C62H87N13O12
• Molecular Weight: 1206.46 g/mol
• Exact Mass: 1205.66
• IUPAC Name: (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: CCCC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)CC(C)C
• InChI: InChI=1S/C62H87N13O12/c1-6-11-52(78)51-15-10-23-75(51)61(87)38(12-9-22-66-62(63)64)28-53(79)46(25-36(4)5)70-56(82)39(24-35(2)3)29-54(80)47(26-37-16-18-42(77)19-17-37)71-60(86)50(33-76)74-58(84)48(27-40-31-67-44-14-8-7-13-43(40)44)72-59(85)49(30-41-32-65-34-68-41)73-57(83)45-20-21-55(81)69-45/h7-8,13-14,16-19,31-32,34-36,38-39,45-51,67,76-77H,6,9-12,15,20-30,33H2,1-5H3,(H,65,68)(H,69,81)(H,70,82)(H,71,86)(H,72,85)(H,73,83)(H,74,84)(H4,63,64,66)/t38?,39-,45-,46-,47-,48-,49?,50-,51?/m0/s1
• InChIKey: RXGAPLOOYKQGTK-CNALVJESSA-N
• XLogP: 1.98
• TPSA: 395.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.46
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 160754446) is (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is CCCC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)CC(C)C.

What is the InChIKey of (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is RXGAPLOOYKQGTK-CNALVJESSA-N. The full InChI is InChI=1S/C62H87N13O12/c1-6-11-52(78)51-15-10-23-75(51)61(87)38(12-9-22-66-62(63)64)28-53(79)46(25-36(4)5)70-56(82)39(24-35(2)3)29-54(80)47(26-37-16-18-42(77)19-17-37)71-60(86)50(33-76)74-58(84)48(27-40-31-67-44-14-8-7-13-43(40)44)72-59(85)49(30-41-32-65-34-68-41)73-57(83)45-20-21-55(81)69-45/h7-8,13-14,16-19,31-32,34-36,38-39,45-51,67,76-77H,6,9-12,15,20-30,33H2,1-5H3,(H,65,68)(H,69,81)(H,70,82)(H,71,86)(H,72,85)(H,73,83)(H,74,84)(H4,63,64,66)/t38?,39-,45-,46-,47-,48-,49?,50-,51?/m0/s1.

What are the key properties of (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 1206.46 g/mol, XLogP of 1.98, 35 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(4S)-7-(2-butanoylpyrrolidine-1-carbonyl)-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]carbamoyl]-1-(4-hydroxyphenyl)-7-methyl-3-oxooctan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 160754446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).