N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

C27H35N5O3 — CID 149349279

IUPACN-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)N[C@@H]2CCN(C3CC4CC(O)(c5cccnc5)C[C@@]4(N)C3)C2)c1
InChIInChI=1S/C27H35N5O3/c1-18-4-2-5-19(10-18)25(34)30-15-24(33)31-22-7-9-32(16-22)23-11-21-12-27(35,17-26(21,28)13-23)20-6-3-8-29-14-20/h2-6,8,10,14,21-23,35H,7,9,11-13,15-17,28H2,1H3,(H,30,34)(H,31,33)/t21?,22-,23?,26+,27?/m1/s1
InChIKeyYFRRSCKGUAHNAA-FKGACIOOSA-N
MW477.61 g/mol
LogP1.47
Rot. Bonds6

About N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 149349279) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
PubChem CID149349279
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)N[C@@H]2CCN(C3CC4CC(O)(c5cccnc5)C[C@@]4(N)C3)C2)c1
InChIInChI=1S/C27H35N5O3/c1-18-4-2-5-19(10-18)25(34)30-15-24(33)31-22-7-9-32(16-22)23-11-21-12-27(35,17-26(21,28)13-23)20-6-3-8-29-14-20/h2-6,8,10,14,21-23,35H,7,9,11-13,15-17,28H2,1H3,(H,30,34)(H,31,33)/t21?,22-,23?,26+,27?/m1/s1
InChIKeyYFRRSCKGUAHNAA-FKGACIOOSA-N
XLogP1.47
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59361563
N-[2-[[(3R)-1-[4-hydroxy-4-(2-pyridin-3-yl-1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787848
N-[2-[[1-[4-hydroxy-4-(2-pyridin-3-yl-1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 58751592
N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70880486
N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70880483
N-[2-[[1-[4-hydroxy-4-[3-(methanesulfonamido)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70842047
N-(1-cyclopropylpyrrolidin-3-yl)-3-methylbenzamide
CID 47938718
3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
CID 67004653
N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11527661
N-[2-[[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541797
3-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,N-dimethylbenzamide
CID 66787496
N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365684

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (CID 149349279) is N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(=O)N[C@@H]2CCN(C3CC4CC(O)(c5cccnc5)C[C@@]4(N)C3)C2)c1.
What is the InChIKey of N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is YFRRSCKGUAHNAA-FKGACIOOSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-18-4-2-5-19(10-18)25(34)30-15-24(33)31-22-7-9-32(16-22)23-11-21-12-27(35,17-26(21,28)13-23)20-6-3-8-29-14-20/h2-6,8,10,14,21-23,35H,7,9,11-13,15-17,28H2,1H3,(H,30,34)(H,31,33)/t21?,22-,23?,26+,27?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 477.61 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[(6aS)-6a-amino-5-hydroxy-5-pyridin-3-yl-1,2,3,3a,4,6-hexahydropentalen-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 149349279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).