tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C65H108N16O19 — CID 89337324

About tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 89337324) has the molecular formula C65H108N16O19 and a molecular weight of 1417.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 89337324
• Molecular Formula: C65H108N16O19
• Molecular Weight: 1417.67 g/mol
• Exact Mass: 1416.80
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@@H]1NC(=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](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](C)NC(=O)[C@H]([C@H](O)C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C65H108N16O19/c1-16-34(10)44-57(92)79-45(36(12)82)56(91)71-29-43(84)77-47(50(86)61(96)70-28-42(66)83)58(93)72-35(11)62(97)99-51(37-21-18-17-19-22-37)48(81-55(90)40(26-31(4)5)74-54(89)41(27-32(6)7)76-64(98)100-65(13,14)15)60(95)80-46(49(85)33(8)9)59(94)75-39(25-30(2)3)53(88)73-38(52(87)78-44)23-20-24-69-63(67)68/h17-19,21-22,30-36,38-41,44-51,82,85-86H,16,20,23-29H2,1-15H3,(H2,66,83)(H,70,96)(H,71,91)(H,72,93)(H,73,88)(H,74,89)(H,75,94)(H,76,98)(H,77,84)(H,78,87)(H,79,92)(H,80,95)(H,81,90)(H4,67,68,69)/t34-,35-,36-,38+,39-,40-,41+,44-,45-,46-,47-,48-,49+,50-,51+/m0/s1
• InChIKey: OKCWWPXSLZEBQT-VAJWHQOGSA-N
• XLogP: -3.72
• TPSA: 552.91 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.67
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

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 tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 89337324) is tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@@H]1NC(=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](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](C)NC(=O)[C@H]([C@H](O)C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is OKCWWPXSLZEBQT-VAJWHQOGSA-N. The full InChI is InChI=1S/C65H108N16O19/c1-16-34(10)44-57(92)79-45(36(12)82)56(91)71-29-43(84)77-47(50(86)61(96)70-28-42(66)83)58(93)72-35(11)62(97)99-51(37-21-18-17-19-22-37)48(81-55(90)40(26-31(4)5)74-54(89)41(27-32(6)7)76-64(98)100-65(13,14)15)60(95)80-46(49(85)33(8)9)59(94)75-39(25-30(2)3)53(88)73-38(52(87)78-44)23-20-24-69-63(67)68/h17-19,21-22,30-36,38-41,44-51,82,85-86H,16,20,23-29H2,1-15H3,(H2,66,83)(H,70,96)(H,71,91)(H,72,93)(H,73,88)(H,74,89)(H,75,94)(H,76,98)(H,77,84)(H,78,87)(H,79,92)(H,80,95)(H,81,90)(H4,67,68,69)/t34-,35-,36-,38+,39-,40-,41+,44-,45-,46-,47-,48-,49+,50-,51+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 1417.67 g/mol, XLogP of -3.72, 25 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-[(2-amino-2-oxoethyl)amino]-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-3-methyl-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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 89337324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).