[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate

C29H35N3O6 — CID 15956084

IUPAC[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C29H35N3O6/c33-24(17-32-14-7-6-13-29(32)21-10-4-5-11-22(21)30-27(29)34)23(16-19-8-2-1-3-9-19)31-28(35)38-25-18-37-26-20(25)12-15-36-26/h1-5,8-11,20,23-26,33H,6-7,12-18H2,(H,30,34)(H,31,35)/t20-,23-,24+,25-,26+,29?/m0/s1
InChIKeyNJQZGKXPQSYAMD-DZQIDBRZSA-N
MW521.61 g/mol
LogP2.78
Rot. Bonds7

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate (PubChem CID 15956084) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate
PubChem CID15956084
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C29H35N3O6/c33-24(17-32-14-7-6-13-29(32)21-10-4-5-11-22(21)30-27(29)34)23(16-19-8-2-1-3-9-19)31-28(35)38-25-18-37-26-20(25)12-15-36-26/h1-5,8-11,20,23-26,33H,6-7,12-18H2,(H,30,34)(H,31,35)/t20-,23-,24+,25-,26+,29?/m0/s1
InChIKeyNJQZGKXPQSYAMD-DZQIDBRZSA-N
XLogP2.78
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69315949
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356327
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090777
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate
CID 6477644
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91597708
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(phenacylamino)-1-phenylbutan-2-yl]carbamate
CID 59815828
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate
CID 71227662
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
CID 44521039
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[benzyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631497
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(3,4-dihydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59132330
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090670
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
CID 44521043

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate (CID 15956084) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@H]21.
What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate?
The InChIKey is NJQZGKXPQSYAMD-DZQIDBRZSA-N. The full InChI is InChI=1S/C29H35N3O6/c33-24(17-32-14-7-6-13-29(32)21-10-4-5-11-22(21)30-27(29)34)23(16-19-8-2-1-3-9-19)31-28(35)38-25-18-37-26-20(25)12-15-36-26/h1-5,8-11,20,23-26,33H,6-7,12-18H2,(H,30,34)(H,31,35)/t20-,23-,24+,25-,26+,29?/m0/s1.
What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate?
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate has a molecular weight of 521.61 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(2-oxospiro[1H-indole-3,2'-piperidine]-1'-yl)-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 15956084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).