(2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid

C39H50N4O10S — CID 67320472

IUPAC(2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid
SMILESCC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@](Cc2ccccc2)(CS(=O)(=O)CCNC(=O)OCc2ccccc2)C(=O)O)C(=O)N1
InChIInChI=1S/C39H50N4O10S/c1-28(2)34-26-51-20-9-10-21-52-32-17-15-29(16-18-32)23-33(35(44)41-34)42-37(47)43-39(36(45)46,24-30-11-5-3-6-12-30)27-54(49,50)22-19-40-38(48)53-25-31-13-7-4-8-14-31/h3-8,11-18,28,33-34H,9-10,19-27H2,1-2H3,(H,40,48)(H,41,44)(H,45,46)(H2,42,43,47)/t33-,34-,39+/m1/s1
InChIKeySFTOETJMGKIOEQ-VOEQNQARSA-N
MW766.91 g/mol
LogP3.63
Rot. Bonds13

About (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid

(2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid (PubChem CID 67320472) has the molecular formula C39H50N4O10S and a molecular weight of 766.91 g/mol. Its IUPAC name is (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid
PubChem CID67320472
Molecular FormulaC39H50N4O10S
Molecular Weight766.91 g/mol
Exact Mass766.32
IUPAC Name(2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid
SMILESCC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@](Cc2ccccc2)(CS(=O)(=O)CCNC(=O)OCc2ccccc2)C(=O)O)C(=O)N1
InChIInChI=1S/C39H50N4O10S/c1-28(2)34-26-51-20-9-10-21-52-32-17-15-29(16-18-32)23-33(35(44)41-34)42-37(47)43-39(36(45)46,24-30-11-5-3-6-12-30)27-54(49,50)22-19-40-38(48)53-25-31-13-7-4-8-14-31/h3-8,11-18,28,33-34H,9-10,19-27H2,1-2H3,(H,40,48)(H,41,44)(H,45,46)(H2,42,43,47)/t33-,34-,39+/m1/s1
InChIKeySFTOETJMGKIOEQ-VOEQNQARSA-N
XLogP3.63
TPSA198.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.91
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid
CID 123616709
tert-butyl (2S)-2-methyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoate
CID 86345263
3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]propanoic acid
CID 67319093
4,4-dimethyl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]pentanoic acid
CID 67320390
tert-butyl (2S)-2-[[(9S,12R)-5-hydroxy-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86655971
(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]carbamoylamino]propanoic acid
CID 44544828
9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate
CID 88928361
(2S)-6-amino-2-[[(9S,12R)-9-methyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
CID 44544422
benzyl N-[(8S,11R)-10-oxo-8-propan-2-yl-6-oxa-1,9,14-triazabicyclo[11.2.1]hexadeca-3,13(16),14-trien-11-yl]carbamate
CID 86655968
methyl (7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxylate
CID 66847442
(2S)-6-amino-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamoylamino]hexanoic acid
CID 67319689
(2S)-6-amino-2-[[(9S,12R)-9-cyclohexyl-11-oxo-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]hexanoic acid
CID 44544420

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid?
The IUPAC name of (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid (CID 67320472) is (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid is CC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)N[C@@](Cc2ccccc2)(CS(=O)(=O)CCNC(=O)OCc2ccccc2)C(=O)O)C(=O)N1.
What is the InChIKey of (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid?
The InChIKey is SFTOETJMGKIOEQ-VOEQNQARSA-N. The full InChI is InChI=1S/C39H50N4O10S/c1-28(2)34-26-51-20-9-10-21-52-32-17-15-29(16-18-32)23-33(35(44)41-34)42-37(47)43-39(36(45)46,24-30-11-5-3-6-12-30)27-54(49,50)22-19-40-38(48)53-25-31-13-7-4-8-14-31/h3-8,11-18,28,33-34H,9-10,19-27H2,1-2H3,(H,40,48)(H,41,44)(H,45,46)(H2,42,43,47)/t33-,34-,39+/m1/s1.
What are the key properties of (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid?
(2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid has a molecular weight of 766.91 g/mol, XLogP of 3.63, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-2-[[(9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]carbamoylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 67320472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).