benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C40H53N5O8 — CID 5327477

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C1NC(=O)[C@@H](C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)NCc2ccc(cc2)OCCOCCNC1=O
InChIInChI=1S/C40H53N5O8/c1-26(2)33-37(47)41-19-20-51-21-22-52-31-17-15-29(16-18-31)24-42-35(39(49)44-33)36(46)32(23-28-11-7-5-8-12-28)43-38(48)34(27(3)4)45-40(50)53-25-30-13-9-6-10-14-30/h5-18,26-27,32-36,42,46H,19-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33?,34-,35+,36?/m0/s1
InChIKeyFIQBSLXLTLJIQG-OTXQKLNXSA-N
MW731.89 g/mol
LogP2.85
Rot. Bonds11

About benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 5327477) has the molecular formula C40H53N5O8 and a molecular weight of 731.89 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID5327477
Molecular FormulaC40H53N5O8
Molecular Weight731.89 g/mol
Exact Mass731.39
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C1NC(=O)[C@@H](C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)NCc2ccc(cc2)OCCOCCNC1=O
InChIInChI=1S/C40H53N5O8/c1-26(2)33-37(47)41-19-20-51-21-22-52-31-17-15-29(16-18-31)24-42-35(39(49)44-33)36(46)32(23-28-11-7-5-8-12-28)43-38(48)34(27(3)4)45-40(50)53-25-30-13-9-6-10-14-30/h5-18,26-27,32-36,42,46H,19-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33?,34-,35+,36?/m0/s1
InChIKeyFIQBSLXLTLJIQG-OTXQKLNXSA-N
XLogP2.85
TPSA176.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.89
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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
oxolan-3-yl N-[(2S)-1-[(16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 5327493
benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730080
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 143239745
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide
CID 131718981
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
2-morpholin-4-ylethyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10101917
benzyl N-[1-[(2-hydroxyoxolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22444784
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 10462787

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 5327477) is benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C1NC(=O)[C@@H](C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)NCc2ccc(cc2)OCCOCCNC1=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FIQBSLXLTLJIQG-OTXQKLNXSA-N. The full InChI is InChI=1S/C40H53N5O8/c1-26(2)33-37(47)41-19-20-51-21-22-52-31-17-15-29(16-18-31)24-42-35(39(49)44-33)36(46)32(23-28-11-7-5-8-12-28)43-38(48)34(27(3)4)45-40(50)53-25-30-13-9-6-10-14-30/h5-18,26-27,32-36,42,46H,19-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33?,34-,35+,36?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 731.89 g/mol, XLogP of 2.85, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[(13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 5327477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).