[(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate

C65H101BrN16O18 — CID 59432189

IUPAC[(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate
SMILESCC[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](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](OC(=O)Nc2cccc(Br)c2)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C65H101BrN16O18/c1-12-34(10)45-59(93)80-46(35(11)84)58(92)72-28-44(85)78-49(52(53(68)87)100-65(98)73-38-21-16-20-37(66)27-38)61(95)77-43(29-83)63(97)99-51(36-18-14-13-15-19-36)48(82-57(91)42(26-32(6)7)75-54(88)39(67)24-30(2)3)62(96)81-47(50(86)33(8)9)60(94)76-41(25-31(4)5)56(90)74-40(55(89)79-45)22-17-23-71-64(69)70/h13-16,18-21,27,30-35,39-43,45-52,83-84,86H,12,17,22-26,28-29,67H2,1-11H3,(H2,68,87)(H,72,92)(H,73,98)(H,74,90)(H,75,88)(H,76,94)(H,77,95)(H,78,85)(H,79,89)(H,80,93)(H,81,96)(H,82,91)(H4,69,70,71)/t34-,35-,39+,40+,41-,42-,43-,45-,46-,47-,48-,49-,50+,51+,52-/m0/s1
InChIKeyCWFZTLNPLMOKEA-ACXXZVLWSA-N
MW1474.52 g/mol
LogP-2.42
Rot. Bonds25

About [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate

[(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate (PubChem CID 59432189) has the molecular formula C65H101BrN16O18 and a molecular weight of 1474.52 g/mol. Its IUPAC name is [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate.

Molecular Properties

Compound Name[(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate
PubChem CID59432189
Molecular FormulaC65H101BrN16O18
Molecular Weight1474.52 g/mol
Exact Mass1472.67
IUPAC Name[(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate
SMILESCC[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](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](OC(=O)Nc2cccc(Br)c2)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C65H101BrN16O18/c1-12-34(10)45-59(93)80-46(35(11)84)58(92)72-28-44(85)78-49(52(53(68)87)100-65(98)73-38-21-16-20-37(66)27-38)61(95)77-43(29-83)63(97)99-51(36-18-14-13-15-19-36)48(82-57(91)42(26-32(6)7)75-54(88)39(67)24-30(2)3)62(96)81-47(50(86)33(8)9)60(94)76-41(25-31(4)5)56(90)74-40(55(89)79-45)22-17-23-71-64(69)70/h13-16,18-21,27,30-35,39-43,45-52,83-84,86H,12,17,22-26,28-29,67H2,1-11H3,(H2,68,87)(H,72,92)(H,73,98)(H,74,90)(H,75,88)(H,76,94)(H,77,95)(H,78,85)(H,79,89)(H,80,93)(H,81,96)(H,82,91)(H4,69,70,71)/t34-,35-,39+,40+,41-,42-,43-,45-,46-,47-,48-,49-,50+,51+,52-/m0/s1
InChIKeyCWFZTLNPLMOKEA-ACXXZVLWSA-N
XLogP-2.42
TPSA549.83 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001474.52
LogP ≤ 5-2.42
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

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'}

Analyze [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate?
The IUPAC name of [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate (CID 59432189) is [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate.
What is the SMILES notation for [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate?
The canonical SMILES for [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)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](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](OC(=O)Nc2cccc(Br)c2)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.
What is the InChIKey of [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate?
The InChIKey is CWFZTLNPLMOKEA-ACXXZVLWSA-N. The full InChI is InChI=1S/C65H101BrN16O18/c1-12-34(10)45-59(93)80-46(35(11)84)58(92)72-28-44(85)78-49(52(53(68)87)100-65(98)73-38-21-16-20-37(66)27-38)61(95)77-43(29-83)63(97)99-51(36-18-14-13-15-19-36)48(82-57(91)42(26-32(6)7)75-54(88)39(67)24-30(2)3)62(96)81-47(50(86)33(8)9)60(94)76-41(25-31(4)5)56(90)74-40(55(89)79-45)22-17-23-71-64(69)70/h13-16,18-21,27,30-35,39-43,45-52,83-84,86H,12,17,22-26,28-29,67H2,1-11H3,(H2,68,87)(H,72,92)(H,73,98)(H,74,90)(H,75,88)(H,76,94)(H,77,95)(H,78,85)(H,79,89)(H,80,93)(H,81,96)(H,82,91)(H4,69,70,71)/t34-,35-,39+,40+,41-,42-,43-,45-,46-,47-,48-,49-,50+,51+,52-/m0/s1.
What are the key properties of [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate?
[(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate has a molecular weight of 1474.52 g/mol, XLogP of -2.42, 25 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-amino-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-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-6-yl]-2-oxoethyl] N-(3-bromophenyl)carbamate is sourced from PubChem (CID 59432189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).