N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide

C46H67N7O11 — CID 162978404

About N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide

N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide (PubChem CID 162978404) has the molecular formula C46H67N7O11 and a molecular weight of 894.08 g/mol. Its IUPAC name is N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide
• PubChem CID: 162978404
• Molecular Formula: C46H67N7O11
• Molecular Weight: 894.08 g/mol
• Exact Mass: 893.49
• IUPAC Name: N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide
• SMILES: CCC(C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)O[C@H]1C
• InChI: InChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27?,28?,29-,32+,33+,34+,35+,36-,37-,38+/m0/s1
• InChIKey: WEBZVDAMOOBHRC-OXZZMGBTSA-N
• XLogP: 0.32
• TPSA: 270.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.08
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide?

The IUPAC name of N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide (CID 162978404) is N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide.

What is the SMILES notation for N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide?

The canonical SMILES for N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide is CCC(C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)O[C@H]1C.

What is the InChIKey of N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide?

The InChIKey is WEBZVDAMOOBHRC-OXZZMGBTSA-N. The full InChI is InChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27?,28?,29-,32+,33+,34+,35+,36-,37-,38+/m0/s1.

What are the key properties of N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide?

N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide has a molecular weight of 894.08 g/mol, XLogP of 0.32, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 162978404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).