[(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate

C32H39N5O4 — CID 175015457

IUPAC[(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
SMILESCC1(C)COc2cc(C(=O)N3CCC[C@@H](OC(N)=O)C3)cc3c2C1[C@@](N)(c1cc2ccccc2n1CC1CC1)C3N
InChIInChI=1S/C32H39N5O4/c1-31(2)17-40-24-13-20(29(38)36-11-5-7-21(16-36)41-30(34)39)12-22-26(24)27(31)32(35,28(22)33)25-14-19-6-3-4-8-23(19)37(25)15-18-9-10-18/h3-4,6,8,12-14,18,21,27-28H,5,7,9-11,15-17,33,35H2,1-2H3,(H2,34,39)/t21-,27?,28?,32+/m1/s1
InChIKeyFCVLPHRSEVVXPU-ABQMUMEKSA-N
MW557.70 g/mol
LogP4.12
Rot. Bonds5

About [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate

[(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate (PubChem CID 175015457) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
PubChem CID175015457
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC Name[(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
SMILESCC1(C)COc2cc(C(=O)N3CCC[C@@H](OC(N)=O)C3)cc3c2C1[C@@](N)(c1cc2ccccc2n1CC1CC1)C3N
InChIInChI=1S/C32H39N5O4/c1-31(2)17-40-24-13-20(29(38)36-11-5-7-21(16-36)41-30(34)39)12-22-26(24)27(31)32(35,28(22)33)25-14-19-6-3-4-8-23(19)37(25)15-18-9-10-18/h3-4,6,8,12-14,18,21,27-28H,5,7,9-11,15-17,33,35H2,1-2H3,(H2,34,39)/t21-,27?,28?,32+/m1/s1
InChIKeyFCVLPHRSEVVXPU-ABQMUMEKSA-N
XLogP4.12
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate with MolForge

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Related Compounds

[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
CID 175018176
[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
CID 175014032
[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884
[1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351494
[(3R)-1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351492
(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
CID 175017584
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone
CID 156829628
(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde
CID 175015712
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138492584
2-[2-[(2R,3R,4R)-2,4-diamino-10-[(3R)-3-aminopiperidine-1-carbonyl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-yl]indol-1-yl]acetic acid
CID 175012545
[(3R)-1-[2,4-diamino-3-[7-chloro-1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
CID 175408618
[1-[2-[2-cyclopropyl-4-(cyclopropylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175110194

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
The IUPAC name of [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate (CID 175015457) is [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate is CC1(C)COc2cc(C(=O)N3CCC[C@@H](OC(N)=O)C3)cc3c2C1[C@@](N)(c1cc2ccccc2n1CC1CC1)C3N.
What is the InChIKey of [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
The InChIKey is FCVLPHRSEVVXPU-ABQMUMEKSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-31(2)17-40-24-13-20(29(38)36-11-5-7-21(16-36)41-30(34)39)12-22-26(24)27(31)32(35,28(22)33)25-14-19-6-3-4-8-23(19)37(25)15-18-9-10-18/h3-4,6,8,12-14,18,21,27-28H,5,7,9-11,15-17,33,35H2,1-2H3,(H2,34,39)/t21-,27?,28?,32+/m1/s1.
What are the key properties of [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate?
[(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate has a molecular weight of 557.70 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175015457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).