[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H38N4O6S — CID 58853129

IUPAC[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CC2CCO[C@@H]2C1)S(=O)(=O)c1cncc(N)c1
InChIInChI=1S/C27H38N4O6S/c1-18(2)16-31(38(34,35)23-12-21(28)14-29-15-23)17-25(32)24(10-19-6-4-3-5-7-19)30-27(33)37-22-11-20-8-9-36-26(20)13-22/h3-7,12,14-15,18,20,22,24-26,32H,8-11,13,16-17,28H2,1-2H3,(H,30,33)/t20?,22?,24-,25+,26+/m0/s1
InChIKeyDATMUTOFBXEYJB-IPHLTJJTSA-N
MW546.69 g/mol
LogP2.58
Rot. Bonds11

About [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 58853129) has the molecular formula C27H38N4O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID58853129
Molecular FormulaC27H38N4O6S
Molecular Weight546.69 g/mol
Exact Mass546.25
IUPAC Name[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CC2CCO[C@@H]2C1)S(=O)(=O)c1cncc(N)c1
InChIInChI=1S/C27H38N4O6S/c1-18(2)16-31(38(34,35)23-12-21(28)14-29-15-23)17-25(32)24(10-19-6-4-3-5-7-19)30-27(33)37-22-11-20-8-9-36-26(20)13-22/h3-7,12,14-15,18,20,22,24-26,32H,8-11,13,16-17,28H2,1-2H3,(H,30,33)/t20?,22?,24-,25+,26+/m0/s1
InChIKeyDATMUTOFBXEYJB-IPHLTJJTSA-N
XLogP2.58
TPSA144.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
[(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 53466068
[(5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
CID 160933050
[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54574691
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
CID 162105006
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631484
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;hydrate
CID 53259004
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 129190049
[(3R,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 71487060
[(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 71487058

Frequently Asked Questions

What is the IUPAC name of [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 58853129) is [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CC2CCO[C@@H]2C1)S(=O)(=O)c1cncc(N)c1.
What is the InChIKey of [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is DATMUTOFBXEYJB-IPHLTJJTSA-N. The full InChI is InChI=1S/C27H38N4O6S/c1-18(2)16-31(38(34,35)23-12-21(28)14-29-15-23)17-25(32)24(10-19-6-4-3-5-7-19)30-27(33)37-22-11-20-8-9-36-26(20)13-22/h3-7,12,14-15,18,20,22,24-26,32H,8-11,13,16-17,28H2,1-2H3,(H,30,33)/t20?,22?,24-,25+,26+/m0/s1.
What are the key properties of [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 546.69 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58853129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).