(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

C28H35N5O3 — CID 46175910

IUPAC(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3)c2[nH]1)C1CCOCC1
InChIInChI=1S/C28H35N5O3/c1-18(29-2)27(34)32-26(20-11-15-36-16-12-20)28(35)33-14-6-9-23(33)22-17-21-10-13-30-24(25(21)31-22)19-7-4-3-5-8-19/h3-5,7-8,10,13,17-18,20,23,26,29,31H,6,9,11-12,14-16H2,1-2H3,(H,32,34)/t18-,23-,26-/m0/s1
InChIKeyIKVUPSWUHVVHKV-WMDMVVLCSA-N
MW489.62 g/mol
LogP3.41
Rot. Bonds7

About (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 46175910) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
PubChem CID46175910
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3)c2[nH]1)C1CCOCC1
InChIInChI=1S/C28H35N5O3/c1-18(29-2)27(34)32-26(20-11-15-36-16-12-20)28(35)33-14-6-9-23(33)22-17-21-10-13-30-24(25(21)31-22)19-7-4-3-5-8-19/h3-5,7-8,10,13,17-18,20,23,26,29,31H,6,9,11-12,14-16H2,1-2H3,(H,32,34)/t18-,23-,26-/m0/s1
InChIKeyIKVUPSWUHVVHKV-WMDMVVLCSA-N
XLogP3.41
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (CID 46175910) is (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3)c2[nH]1)C1CCOCC1.
What is the InChIKey of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The InChIKey is IKVUPSWUHVVHKV-WMDMVVLCSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-18(29-2)27(34)32-26(20-11-15-36-16-12-20)28(35)33-14-6-9-23(33)22-17-21-10-13-30-24(25(21)31-22)19-7-4-3-5-8-19/h3-5,7-8,10,13,17-18,20,23,26,29,31H,6,9,11-12,14-16H2,1-2H3,(H,32,34)/t18-,23-,26-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 489.62 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 46175910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).