4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid

C33H39N7O5 — CID 164556252

IUPAC4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)CCC(=O)O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C33H39N7O5/c1-17(35-28(41)10-11-30(42)43)24-8-6-20-12-26(38(32(20)36-24)16-19-4-5-19)31-18(2)39-27(37-31)13-21(14-29(39)45-3)33(44)40-22-7-9-25(40)23(34)15-22/h6,8,12-14,17,19,22-23,25H,4-5,7,9-11,15-16,34H2,1-3H3,(H,35,41)(H,42,43)/t17-,22+,23-,25-/m1/s1
InChIKeyOPOIXJXKOVEMMK-SGURQHNMSA-N
MW613.72 g/mol
LogP3.82
Rot. Bonds10

About 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid

4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid (PubChem CID 164556252) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid
PubChem CID164556252
Molecular FormulaC33H39N7O5
Molecular Weight613.72 g/mol
Exact Mass613.30
IUPAC Name4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)CCC(=O)O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C33H39N7O5/c1-17(35-28(41)10-11-30(42)43)24-8-6-20-12-26(38(32(20)36-24)16-19-4-5-19)31-18(2)39-27(37-31)13-21(14-29(39)45-3)33(44)40-22-7-9-25(40)23(34)15-22/h6,8,12-14,17,19,22-23,25H,4-5,7,9-11,15-16,34H2,1-3H3,(H,35,41)(H,42,43)/t17-,22+,23-,25-/m1/s1
InChIKeyOPOIXJXKOVEMMK-SGURQHNMSA-N
XLogP3.82
TPSA157.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid (CID 164556252) is 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)CCC(=O)O)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid?
The InChIKey is OPOIXJXKOVEMMK-SGURQHNMSA-N. The full InChI is InChI=1S/C33H39N7O5/c1-17(35-28(41)10-11-30(42)43)24-8-6-20-12-26(38(32(20)36-24)16-19-4-5-19)31-18(2)39-27(37-31)13-21(14-29(39)45-3)33(44)40-22-7-9-25(40)23(34)15-22/h6,8,12-14,17,19,22-23,25H,4-5,7,9-11,15-16,34H2,1-3H3,(H,35,41)(H,42,43)/t17-,22+,23-,25-/m1/s1.
What are the key properties of 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid?
4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 613.72 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 164556252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).