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

C32H37N7O4 — CID 164556297

IUPAC(2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide
SMILESCOc1cc(C(=O)N2C3=CC[C@H]2C[C@H]3N)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)[C@@H](C)O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C32H37N7O4/c1-16(34-31(41)18(3)40)24-9-7-20-11-26(37(30(20)35-24)15-19-5-6-19)29-17(2)38-27(36-29)12-21(13-28(38)43-4)32(42)39-22-8-10-25(39)23(33)14-22/h7,9-13,16,18-19,22-23,40H,5-6,8,14-15,33H2,1-4H3,(H,34,41)/t16-,18-,22+,23-/m1/s1
InChIKeyWSMRZUXUAQXOSP-TYTAMAGNSA-N
MW583.69 g/mol
LogP3.47
Rot. Bonds8

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

(2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide (PubChem CID 164556297) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide
PubChem CID164556297
Molecular FormulaC32H37N7O4
Molecular Weight583.69 g/mol
Exact Mass583.29
IUPAC Name(2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide
SMILESCOc1cc(C(=O)N2C3=CC[C@H]2C[C@H]3N)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)[C@@H](C)O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C32H37N7O4/c1-16(34-31(41)18(3)40)24-9-7-20-11-26(37(30(20)35-24)15-19-5-6-19)29-17(2)38-27(36-29)12-21(13-28(38)43-4)32(42)39-22-8-10-25(39)23(33)14-22/h7,9-13,16,18-19,22-23,40H,5-6,8,14-15,33H2,1-4H3,(H,34,41)/t16-,18-,22+,23-/m1/s1
InChIKeyWSMRZUXUAQXOSP-TYTAMAGNSA-N
XLogP3.47
TPSA140.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide?
The IUPAC name of (2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide (CID 164556297) is (2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide?
The canonical SMILES for (2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide is COc1cc(C(=O)N2C3=CC[C@H]2C[C@H]3N)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)[C@@H](C)O)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of (2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide?
The InChIKey is WSMRZUXUAQXOSP-TYTAMAGNSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-16(34-31(41)18(3)40)24-9-7-20-11-26(37(30(20)35-24)15-19-5-6-19)29-17(2)38-27(36-29)12-21(13-28(38)43-4)32(42)39-22-8-10-25(39)23(33)14-22/h7,9-13,16,18-19,22-23,40H,5-6,8,14-15,33H2,1-4H3,(H,34,41)/t16-,18-,22+,23-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide?
(2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide has a molecular weight of 583.69 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-[2-[7-[(4S,6R)-6-amino-7-azabicyclo[2.2.1]hept-1-ene-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-hydroxypropanamide is sourced from PubChem (CID 164556297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).