(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide

C29H44N4O3 — CID 143118348

IUPAC(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
SMILESCC[C@H](NC)C(=O)NC(C(=O)N1CC[C@H]2CCCN(CCc3ccccc3)C(=O)[C@H]21)C1CCCCC1
InChIInChI=1S/C29H44N4O3/c1-3-24(30-2)27(34)31-25(22-13-8-5-9-14-22)28(35)33-20-17-23-15-10-18-32(29(36)26(23)33)19-16-21-11-6-4-7-12-21/h4,6-7,11-12,22-26,30H,3,5,8-10,13-20H2,1-2H3,(H,31,34)/t23-,24+,25?,26+/m1/s1
InChIKeyALOBRUAKDNRWKM-NNQWSVJYSA-N
MW496.70 g/mol
LogP3.13
Rot. Bonds9

About (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide

(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide (PubChem CID 143118348) has the molecular formula C29H44N4O3 and a molecular weight of 496.70 g/mol. Its IUPAC name is (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
PubChem CID143118348
Molecular FormulaC29H44N4O3
Molecular Weight496.70 g/mol
Exact Mass496.34
IUPAC Name(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
SMILESCC[C@H](NC)C(=O)NC(C(=O)N1CC[C@H]2CCCN(CCc3ccccc3)C(=O)[C@H]21)C1CCCCC1
InChIInChI=1S/C29H44N4O3/c1-3-24(30-2)27(34)31-25(22-13-8-5-9-14-22)28(35)33-20-17-23-15-10-18-32(29(36)26(23)33)19-16-21-11-6-4-7-12-21/h4,6-7,11-12,22-26,30H,3,5,8-10,13-20H2,1-2H3,(H,31,34)/t23-,24+,25?,26+/m1/s1
InChIKeyALOBRUAKDNRWKM-NNQWSVJYSA-N
XLogP3.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide with MolForge

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Related Compounds

(2S)-N-[(1S)-2-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 11634152
(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59788059
(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140529617
N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 67003841
(2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 59788084
(2S)-N-[(2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)butanamide
CID 11633615
(2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340513
(2S)-N-[(Z,2S,7S)-1-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-8-[(8aS)-8-methoxy-7-(2-phenylethyl)-2,3,3a,4,5,6,8,8a-octahydropyrrolo[2,3-c]azepin-1-yl]-7-[[(3R)-3-amino-3-(methylamino)-2-oxopropyl]amino]-1,8-dioxooct-4-en-2-yl]-2-(methylamino)propanamide
CID 134579191
(2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 142708852
(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58515400
(2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340639

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide (CID 143118348) is (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide is CC[C@H](NC)C(=O)NC(C(=O)N1CC[C@H]2CCCN(CCc3ccccc3)C(=O)[C@H]21)C1CCCCC1.
What is the InChIKey of (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
The InChIKey is ALOBRUAKDNRWKM-NNQWSVJYSA-N. The full InChI is InChI=1S/C29H44N4O3/c1-3-24(30-2)27(34)31-25(22-13-8-5-9-14-22)28(35)33-20-17-23-15-10-18-32(29(36)26(23)33)19-16-21-11-6-4-7-12-21/h4,6-7,11-12,22-26,30H,3,5,8-10,13-20H2,1-2H3,(H,31,34)/t23-,24+,25?,26+/m1/s1.
What are the key properties of (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide has a molecular weight of 496.70 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide is sourced from PubChem (CID 143118348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).