3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid

C27H45N3O8 — CID 58605805

IUPAC3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid
SMILESCCCC(NC(=O)[C@@H]1C2CCC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C27H45N3O8/c1-10-11-16(19(31)23(34)35)28-21(32)18-15-12-13-27(8,9)37-17(15)14-30(18)22(33)20(25(2,3)4)29-24(36)38-26(5,6)7/h15-18,20H,10-14H2,1-9H3,(H,28,32)(H,29,36)(H,34,35)/t15?,16?,17?,18-,20+/m0/s1
InChIKeyYADZEFGVJSSUDR-VZIDXPSOSA-N
MW539.67 g/mol
LogP2.65
Rot. Bonds8

About 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid

3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid (PubChem CID 58605805) has the molecular formula C27H45N3O8 and a molecular weight of 539.67 g/mol. Its IUPAC name is 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid.

Molecular Properties

Compound Name3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid
PubChem CID58605805
Molecular FormulaC27H45N3O8
Molecular Weight539.67 g/mol
Exact Mass539.32
IUPAC Name3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid
SMILESCCCC(NC(=O)[C@@H]1C2CCC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C27H45N3O8/c1-10-11-16(19(31)23(34)35)28-21(32)18-15-12-13-27(8,9)37-17(15)14-30(18)22(33)20(25(2,3)4)29-24(36)38-26(5,6)7/h15-18,20H,10-14H2,1-9H3,(H,28,32)(H,29,36)(H,34,35)/t15?,16?,17?,18-,20+/m0/s1
InChIKeyYADZEFGVJSSUDR-VZIDXPSOSA-N
XLogP2.65
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58908528
3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid
CID 59115357
tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115566
tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017545
methyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170064001
4-cyclopropyl-3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58908992
4-cyclopropyl-3-[[(2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58807835
tert-butyl N-[1-[2-[[1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017544
4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate
CID 158633953
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017511
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-(propylamino)ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58908699
tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate
CID 58605986

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid?
The IUPAC name of 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid (CID 58605805) is 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid.
What is the SMILES notation for 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid?
The canonical SMILES for 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid is CCCC(NC(=O)[C@@H]1C2CCC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)O.
What is the InChIKey of 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid?
The InChIKey is YADZEFGVJSSUDR-VZIDXPSOSA-N. The full InChI is InChI=1S/C27H45N3O8/c1-10-11-16(19(31)23(34)35)28-21(32)18-15-12-13-27(8,9)37-17(15)14-30(18)22(33)20(25(2,3)4)29-24(36)38-26(5,6)7/h15-18,20H,10-14H2,1-9H3,(H,28,32)(H,29,36)(H,34,35)/t15?,16?,17?,18-,20+/m0/s1.
What are the key properties of 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid?
3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid has a molecular weight of 539.67 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid is sourced from PubChem (CID 58605805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).