benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate

C54H66N8O12 — CID 503815

IUPACbenzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCC(=O)Nc2cccc(c2)C[C@@H]([C@@H](O)[C@H](O)[C@@H]2Cc3cccc(c3)NC(=O)CC[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N2)NC1=O
InChIInChI=1S/C54H66N8O12/c1-31(2)45-51(69)57-41(27-35-17-11-19-37(25-35)55-43(63)23-21-39(49(67)61-45)59-53(71)73-29-33-13-7-5-8-14-33)47(65)48(66)42-28-36-18-12-20-38(26-36)56-44(64)24-22-40(50(68)62-46(32(3)4)52(70)58-42)60-54(72)74-30-34-15-9-6-10-16-34/h5-20,25-26,31-32,39-42,45-48,65-66H,21-24,27-30H2,1-4H3,(H,55,63)(H,56,64)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)/t39-,40-,41-,42-,45-,46-,47+,48+/m0/s1
InChIKeyIKQSBEABIWOQNE-PXRJHXIUSA-N
MW1019.17 g/mol
LogP3.50
Rot. Bonds11

About benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate

benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate (PubChem CID 503815) has the molecular formula C54H66N8O12 and a molecular weight of 1019.17 g/mol. Its IUPAC name is benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate
PubChem CID503815
Molecular FormulaC54H66N8O12
Molecular Weight1019.17 g/mol
Exact Mass1018.48
IUPAC Namebenzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCC(=O)Nc2cccc(c2)C[C@@H]([C@@H](O)[C@H](O)[C@@H]2Cc3cccc(c3)NC(=O)CC[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N2)NC1=O
InChIInChI=1S/C54H66N8O12/c1-31(2)45-51(69)57-41(27-35-17-11-19-37(25-35)55-43(63)23-21-39(49(67)61-45)59-53(71)73-29-33-13-7-5-8-14-33)47(65)48(66)42-28-36-18-12-20-38(26-36)56-44(64)24-22-40(50(68)62-46(32(3)4)52(70)58-42)60-54(72)74-30-34-15-9-6-10-16-34/h5-20,25-26,31-32,39-42,45-48,65-66H,21-24,27-30H2,1-4H3,(H,55,63)(H,56,64)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)/t39-,40-,41-,42-,45-,46-,47+,48+/m0/s1
InChIKeyIKQSBEABIWOQNE-PXRJHXIUSA-N
XLogP3.50
TPSA291.72 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.17
LogP ≤ 53.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate with MolForge

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Related Compounds

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benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate
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benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
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methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate
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benzyl N-[(16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate
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CID 172505925

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate?
The IUPAC name of benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate (CID 503815) is benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate?
The canonical SMILES for benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCC(=O)Nc2cccc(c2)C[C@@H]([C@@H](O)[C@H](O)[C@@H]2Cc3cccc(c3)NC(=O)CC[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N2)NC1=O.
What is the InChIKey of benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate?
The InChIKey is IKQSBEABIWOQNE-PXRJHXIUSA-N. The full InChI is InChI=1S/C54H66N8O12/c1-31(2)45-51(69)57-41(27-35-17-11-19-37(25-35)55-43(63)23-21-39(49(67)61-45)59-53(71)73-29-33-13-7-5-8-14-33)47(65)48(66)42-28-36-18-12-20-38(26-36)56-44(64)24-22-40(50(68)62-46(32(3)4)52(70)58-42)60-54(72)74-30-34-15-9-6-10-16-34/h5-20,25-26,31-32,39-42,45-48,65-66H,21-24,27-30H2,1-4H3,(H,55,63)(H,56,64)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)/t39-,40-,41-,42-,45-,46-,47+,48+/m0/s1.
What are the key properties of benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate?
benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate has a molecular weight of 1019.17 g/mol, XLogP of 3.50, 11 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate is sourced from PubChem (CID 503815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).