N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide

C36H46N4O5 — CID 10651440

IUPACN-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)Cc2ccc(cc2)OCCCNC1=O
InChIInChI=1S/C36H46N4O5/c1-4-25(3)33-36(44)37-18-9-19-45-29-16-14-27(15-17-29)22-31(35(43)40-33)38-23-32(41)30(21-26-11-6-5-7-12-26)39-34(42)28-13-8-10-24(2)20-28/h5-8,10-17,20,25,30-33,38,41H,4,9,18-19,21-23H2,1-3H3,(H,37,44)(H,39,42)(H,40,43)/t25-,30-,31-,32+,33-/m0/s1
InChIKeyCCJQIKDICHANAW-UWFZMRQDSA-N
MW614.79 g/mol
LogP3.33
Rot. Bonds10

About N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide

N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide (PubChem CID 10651440) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide
PubChem CID10651440
Molecular FormulaC36H46N4O5
Molecular Weight614.79 g/mol
Exact Mass614.35
IUPAC NameN-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)Cc2ccc(cc2)OCCCNC1=O
InChIInChI=1S/C36H46N4O5/c1-4-25(3)33-36(44)37-18-9-19-45-29-16-14-27(15-17-29)22-31(35(43)40-33)38-23-32(41)30(21-26-11-6-5-7-12-26)39-34(42)28-13-8-10-24(2)20-28/h5-8,10-17,20,25,30-33,38,41H,4,9,18-19,21-23H2,1-3H3,(H,37,44)(H,39,42)(H,40,43)/t25-,30-,31-,32+,33-/m0/s1
InChIKeyCCJQIKDICHANAW-UWFZMRQDSA-N
XLogP3.33
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.79
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide with MolForge

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Related Compounds

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
tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-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]carbamate
CID 15953966
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
N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide
CID 69424338
3-methyl-N-[(2S)-1-phenylbutan-2-yl]benzamide
CID 2226546
3-methyl-N-[(2R)-1-phenylbutan-2-yl]benzamide
CID 2226547
2-benzyl-5-[(10-butan-2-yl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadecan-13-yl)amino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
CID 102147864
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxoazepan-3-yl]amino]butan-2-yl]carbamic acid
CID 68609952
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 90254746
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280094
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide?
The IUPAC name of N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide (CID 10651440) is N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide?
The canonical SMILES for N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)Cc2ccc(cc2)OCCCNC1=O.
What is the InChIKey of N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide?
The InChIKey is CCJQIKDICHANAW-UWFZMRQDSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-4-25(3)33-36(44)37-18-9-19-45-29-16-14-27(15-17-29)22-31(35(43)40-33)38-23-32(41)30(21-26-11-6-5-7-12-26)39-34(42)28-13-8-10-24(2)20-28/h5-8,10-17,20,25,30-33,38,41H,4,9,18-19,21-23H2,1-3H3,(H,37,44)(H,39,42)(H,40,43)/t25-,30-,31-,32+,33-/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide?
N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide has a molecular weight of 614.79 g/mol, XLogP of 3.33, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-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]-3-methylbenzamide is sourced from PubChem (CID 10651440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).