benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate

C67H106N16O19 — CID 59709845

About benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate (PubChem CID 59709845) has the molecular formula C67H106N16O19 and a molecular weight of 1439.68 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 59709845
• Molecular Formula: C67H106N16O19
• Molecular Weight: 1439.68 g/mol
• Exact Mass: 1438.78
• IUPAC Name: benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate
• SMILES: CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](N)CC(C)(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C67H106N16O19/c1-11-36(6)46-60(95)81-47(37(7)85)59(94)74-31-45(86)79-49(52(88)54(69)89)62(97)78-44(32-84)64(99)102-53(39-23-16-13-17-24-39)50(83-57(92)41(75-55(90)40(68)30-67(8,9)10)25-18-19-27-73-66(100)101-33-38-21-14-12-15-22-38)63(98)82-48(51(87)35(4)5)61(96)77-43(29-34(2)3)58(93)76-42(56(91)80-46)26-20-28-72-65(70)71/h12-17,21-24,34-37,40-44,46-53,84-85,87-88H,11,18-20,25-33,68H2,1-10H3,(H2,69,89)(H,73,100)(H,74,94)(H,75,90)(H,76,93)(H,77,96)(H,78,97)(H,79,86)(H,80,91)(H,81,95)(H,82,98)(H,83,92)(H4,70,71,72)/t36-,37-,40+,41-,42+,43-,44-,46?,47-,48-,49-,50-,51+,52-,53+/m0/s1
• InChIKey: GPWPDNJDEGSZBI-ZEGZRRQRSA-N
• XLogP: -3.99
• TPSA: 570.06 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.68
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

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 benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate (CID 59709845) is benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate is CC[C@H](C)C1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](N)CC(C)(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.

What is the InChIKey of benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is GPWPDNJDEGSZBI-ZEGZRRQRSA-N. The full InChI is InChI=1S/C67H106N16O19/c1-11-36(6)46-60(95)81-47(37(7)85)59(94)74-31-45(86)79-49(52(88)54(69)89)62(97)78-44(32-84)64(99)102-53(39-23-16-13-17-24-39)50(83-57(92)41(75-55(90)40(68)30-67(8,9)10)25-18-19-27-73-66(100)101-33-38-21-14-12-15-22-38)63(98)82-48(51(87)35(4)5)61(96)77-43(29-34(2)3)58(93)76-42(56(91)80-46)26-20-28-72-65(70)71/h12-17,21-24,34-37,40-44,46-53,84-85,87-88H,11,18-20,25-33,68H2,1-10H3,(H2,69,89)(H,73,100)(H,74,94)(H,75,90)(H,76,93)(H,77,96)(H,78,97)(H,79,86)(H,80,91)(H,81,95)(H,82,98)(H,83,92)(H4,70,71,72)/t36-,37-,40+,41-,42+,43-,44-,46?,47-,48-,49-,50-,51+,52-,53+/m0/s1.

What are the key properties of benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate?

benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 1439.68 g/mol, XLogP of -3.99, 27 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-5-[[(2R)-2-amino-4,4-dimethylpentanoyl]amino]-6-[[(3S,6S,12S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59709845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).