benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate

C41H52N4O8S — CID 101251158

IUPACbenzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)Sc1ccc(OC)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H52N4O8S/c1-6-27(4)36(41(50)53-25-29-12-8-7-9-13-29)44-39(49)40(54-32-21-19-30(51-5)20-22-32)45-37(47)33-24-28-15-17-31(18-16-28)52-23-11-10-14-34(46)43-35(26(2)3)38(48)42-33/h7-9,12-13,15-22,26-27,33,35-36,40H,6,10-11,14,23-25H2,1-5H3,(H,42,48)(H,43,46)(H,44,49)(H,45,47)/t27-,33-,35-,36-,40-/m0/s1
InChIKeyAVVGKANSINWBMR-RQAFJRIXSA-N
MW760.95 g/mol
LogP4.93
Rot. Bonds13

About benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate

benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate (PubChem CID 101251158) has the molecular formula C41H52N4O8S and a molecular weight of 760.95 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
PubChem CID101251158
Molecular FormulaC41H52N4O8S
Molecular Weight760.95 g/mol
Exact Mass760.35
IUPAC Namebenzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)Sc1ccc(OC)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H52N4O8S/c1-6-27(4)36(41(50)53-25-29-12-8-7-9-13-29)44-39(49)40(54-32-21-19-30(51-5)20-22-32)45-37(47)33-24-28-15-17-31(18-16-28)52-23-11-10-14-34(46)43-35(26(2)3)38(48)42-33/h7-9,12-13,15-22,26-27,33,35-36,40H,6,10-11,14,23-25H2,1-5H3,(H,42,48)(H,43,46)(H,44,49)(H,45,47)/t27-,33-,35-,36-,40-/m0/s1
InChIKeyAVVGKANSINWBMR-RQAFJRIXSA-N
XLogP4.93
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.95
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
CID 54041887
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
CID 66846961
(2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 177453207
(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
CID 15953553
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate;hydrochloride
CID 66846960
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)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 21146764
benzyl 5-amino-4-[[2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 3103062
benzyl N-[(2S)-1-[[(2S)-1-[(12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 5327484
benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
CID 58115108
(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 71055771
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate (CID 101251158) is benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)Sc1ccc(OC)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate?
The InChIKey is AVVGKANSINWBMR-RQAFJRIXSA-N. The full InChI is InChI=1S/C41H52N4O8S/c1-6-27(4)36(41(50)53-25-29-12-8-7-9-13-29)44-39(49)40(54-32-21-19-30(51-5)20-22-32)45-37(47)33-24-28-15-17-31(18-16-28)52-23-11-10-14-34(46)43-35(26(2)3)38(48)42-33/h7-9,12-13,15-22,26-27,33,35-36,40H,6,10-11,14,23-25H2,1-5H3,(H,42,48)(H,43,46)(H,44,49)(H,45,47)/t27-,33-,35-,36-,40-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate?
benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate has a molecular weight of 760.95 g/mol, XLogP of 4.93, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 101251158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).