(2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

C63H88N14O13 — CID 159998755

About (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 159998755) has the molecular formula C63H88N14O13 and a molecular weight of 1249.48 g/mol. Its IUPAC name is (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
• PubChem CID: 159998755
• Molecular Formula: C63H88N14O13
• Molecular Weight: 1249.48 g/mol
• Exact Mass: 1248.67
• IUPAC Name: (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CCCCN)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)[C@@H]1CCC(=O)N1)Cc1ncc[nH]1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
• InChI: InChI=1S/C63H88N14O13/c1-36(2)25-47(53(82)29-39(10-7-21-70-63(66)67)62(90)77-24-8-13-50(77)61(89)72-34-55(65)84)74-58(86)38(9-5-6-20-64)28-52(81)48(26-37-14-16-43(79)17-15-37)75-60(88)42(35-78)31-54(83)49(27-41-33-71-45-12-4-3-11-44(41)45)76-59(87)40(32-56-68-22-23-69-56)30-51(80)46-18-19-57(85)73-46/h3-4,11-12,14-17,22-23,33,36,38-40,42,46-50,71,78-79H,5-10,13,18-21,24-32,34-35,64H2,1-2H3,(H2,65,84)(H,68,69)(H,72,89)(H,73,85)(H,74,86)(H,75,88)(H,76,87)(H4,66,67,70)/t38-,39+,40-,42-,46-,47-,48+,49-,50-/m0/s1
• InChIKey: XNTOHBYPAAVJLB-WVQRWPOJSA-N
• XLogP: 0.47
• TPSA: 452.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.48
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	13
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)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide (CID 159998755) is (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](CCCCN)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)[C@@H]1CCC(=O)N1)Cc1ncc[nH]1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.

What is the InChIKey of (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

The InChIKey is XNTOHBYPAAVJLB-WVQRWPOJSA-N. The full InChI is InChI=1S/C63H88N14O13/c1-36(2)25-47(53(82)29-39(10-7-21-70-63(66)67)62(90)77-24-8-13-50(77)61(89)72-34-55(65)84)74-58(86)38(9-5-6-20-64)28-52(81)48(26-37-14-16-43(79)17-15-37)75-60(88)42(35-78)31-54(83)49(27-41-33-71-45-12-4-3-11-44(41)45)76-59(87)40(32-56-68-22-23-69-56)30-51(80)46-18-19-57(85)73-46/h3-4,11-12,14-17,22-23,33,36,38-40,42,46-50,71,78-79H,5-10,13,18-21,24-32,34-35,64H2,1-2H3,(H2,65,84)(H,68,69)(H,72,89)(H,73,85)(H,74,86)(H,75,88)(H,76,87)(H4,66,67,70)/t38-,39+,40-,42-,46-,47-,48+,49-,50-/m0/s1.

What are the key properties of (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide?

(2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 1249.48 g/mol, XLogP of 0.47, 39 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R,5S)-5-[[(2S,5R)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-2-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159998755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).