(2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide

C49H63N9O9 — CID 153055901

About (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide

(2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide (PubChem CID 153055901) has the molecular formula C49H63N9O9 and a molecular weight of 922.10 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide
• PubChem CID: 153055901
• Molecular Formula: C49H63N9O9
• Molecular Weight: 922.10 g/mol
• Exact Mass: 921.47
• IUPAC Name: (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)CC(Cc2c[nH]c3ccccc23)C(N)=O)CC(=O)[C@H](C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C49H63N9O9/c1-4-5-14-38(55-30(3)59)47(65)56-39-16-17-45(63)52-19-18-32(43(61)24-33(46(50)64)22-34-26-53-37-15-10-9-13-36(34)37)23-42(60)29(2)20-44(62)40(21-31-11-7-6-8-12-31)57-49(67)41(58-48(39)66)25-35-27-51-28-54-35/h6-13,15,26-29,32-33,38-41,53H,4-5,14,16-25H2,1-3H3,(H2,50,64)(H,51,54)(H,52,63)(H,55,59)(H,56,65)(H,57,67)(H,58,66)/t29-,32-,33?,38+,39+,40-,41+/m1/s1
• InChIKey: VIMLETRUJGMTKR-HINJKLCISA-N
• XLogP: 2.60
• TPSA: 284.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.10
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide (CID 153055901) is (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)CC(Cc2c[nH]c3ccccc23)C(N)=O)CC(=O)[C@H](C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide?

The InChIKey is VIMLETRUJGMTKR-HINJKLCISA-N. The full InChI is InChI=1S/C49H63N9O9/c1-4-5-14-38(55-30(3)59)47(65)56-39-16-17-45(63)52-19-18-32(43(61)24-33(46(50)64)22-34-26-53-37-15-10-9-13-36(34)37)23-42(60)29(2)20-44(62)40(21-31-11-7-6-8-12-31)57-49(67)41(58-48(39)66)25-35-27-51-28-54-35/h6-13,15,26-29,32-33,38-41,53H,4-5,14,16-25H2,1-3H3,(H2,50,64)(H,51,54)(H,52,63)(H,55,59)(H,56,65)(H,57,67)(H,58,66)/t29-,32-,33?,38+,39+,40-,41+/m1/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide?

(2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide has a molecular weight of 922.10 g/mol, XLogP of 2.60, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-3-(1H-imidazol-5-ylmethyl)-16-methyl-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide is sourced from PubChem (CID 153055901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).