benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate

C54H68N6O12 — CID 503816

IUPACbenzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCOc2ccc(cc2)C[C@@H]([C@@H](O)[C@H](O)[C@@H]2Cc3ccc(cc3)OCCC[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N2)NC1=O
InChIInChI=1S/C54H68N6O12/c1-33(2)45-51(65)55-43(29-35-19-23-39(24-20-35)69-27-11-17-41(49(63)59-45)57-53(67)71-31-37-13-7-5-8-14-37)47(61)48(62)44-30-36-21-25-40(26-22-36)70-28-12-18-42(50(64)60-46(34(3)4)52(66)56-44)58-54(68)72-32-38-15-9-6-10-16-38/h5-10,13-16,19-26,33-34,41-48,61-62H,11-12,17-18,27-32H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,63)(H,60,64)/t41-,42-,43-,44-,45-,46-,47+,48+/m0/s1
InChIKeySBSLUOISTYMBRU-PEJOYMIESA-N
MW993.17 g/mol
LogP4.38
Rot. Bonds11

About benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate

benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate (PubChem CID 503816) has the molecular formula C54H68N6O12 and a molecular weight of 993.17 g/mol. Its IUPAC name is benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate
PubChem CID503816
Molecular FormulaC54H68N6O12
Molecular Weight993.17 g/mol
Exact Mass992.49
IUPAC Namebenzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCOc2ccc(cc2)C[C@@H]([C@@H](O)[C@H](O)[C@@H]2Cc3ccc(cc3)OCCC[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)N2)NC1=O
InChIInChI=1S/C54H68N6O12/c1-33(2)45-51(65)55-43(29-35-19-23-39(24-20-35)69-27-11-17-41(49(63)59-45)57-53(67)71-31-37-13-7-5-8-14-37)47(61)48(62)44-30-36-21-25-40(26-22-36)70-28-12-18-42(50(64)60-46(34(3)4)52(66)56-44)58-54(68)72-32-38-15-9-6-10-16-38/h5-10,13-16,19-26,33-34,41-48,61-62H,11-12,17-18,27-32H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,63)(H,60,64)/t41-,42-,43-,44-,45-,46-,47+,48+/m0/s1
InChIKeySBSLUOISTYMBRU-PEJOYMIESA-N
XLogP4.38
TPSA251.98 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.17
LogP ≤ 54.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate?
The IUPAC name of benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate (CID 503816) is benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate?
The canonical SMILES for benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCOc2ccc(cc2)C[C@@H]([C@@H](O)[C@H](O)[C@@H]2Cc3ccc(cc3)OCCC[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)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate?
The InChIKey is SBSLUOISTYMBRU-PEJOYMIESA-N. The full InChI is InChI=1S/C54H68N6O12/c1-33(2)45-51(65)55-43(29-35-19-23-39(24-20-35)69-27-11-17-41(49(63)59-45)57-53(67)71-31-37-13-7-5-8-14-37)47(61)48(62)44-30-36-21-25-40(26-22-36)70-28-12-18-42(50(64)60-46(34(3)4)52(66)56-44)58-54(68)72-32-38-15-9-6-10-16-38/h5-10,13-16,19-26,33-34,41-48,61-62H,11-12,17-18,27-32H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,63)(H,60,64)/t41-,42-,43-,44-,45-,46-,47+,48+/m0/s1.
What are the key properties of benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate?
benzyl N-[(6S,9S,12S)-12-[(1R,2R)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate has a molecular weight of 993.17 g/mol, XLogP of 4.38, 11 rotatable bonds, 8 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)-2-[(6S,9S,12S)-7,10-dioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-1,2-dihydroxyethyl]-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-6-yl]carbamate is sourced from PubChem (CID 503816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).