(3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide

C30H42F2N4O7 — CID 140659038

About (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide

(3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide (PubChem CID 140659038) has the molecular formula C30H42F2N4O7 and a molecular weight of 608.68 g/mol. Its IUPAC name is (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide.

Molecular Properties

• Compound Name: (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide
• PubChem CID: 140659038
• Molecular Formula: C30H42F2N4O7
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.30
• IUPAC Name: (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide
• SMILES: COc1ccc(CC(NC(=O)[C@H](C)NC(=O)CN2CCOCC2)(C(N)=O)[C@H](C[C@H]2CCC(F)(F)C2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C30H42F2N4O7/c1-19(34-24(37)17-36-10-12-42-13-11-36)26(39)35-30(27(33)40,16-20-4-6-22(41-3)7-5-20)23(25(38)28(2)18-43-28)14-21-8-9-29(31,32)15-21/h4-7,19,21,23H,8-18H2,1-3H3,(H2,33,40)(H,34,37)(H,35,39)/t19-,21+,23+,28+,30?/m0/s1
• InChIKey: QTDCBMQELWEMRX-YEOIKCECSA-N
• XLogP: 1.21
• TPSA: 152.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

The IUPAC name of (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide (CID 140659038) is (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide.

What is the SMILES notation for (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

The canonical SMILES for (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide is COc1ccc(CC(NC(=O)[C@H](C)NC(=O)CN2CCOCC2)(C(N)=O)[C@H](C[C@H]2CCC(F)(F)C2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

The InChIKey is QTDCBMQELWEMRX-YEOIKCECSA-N. The full InChI is InChI=1S/C30H42F2N4O7/c1-19(34-24(37)17-36-10-12-42-13-11-36)26(39)35-30(27(33)40,16-20-4-6-22(41-3)7-5-20)23(25(38)28(2)18-43-28)14-21-8-9-29(31,32)15-21/h4-7,19,21,23H,8-18H2,1-3H3,(H2,33,40)(H,34,37)(H,35,39)/t19-,21+,23+,28+,30?/m0/s1.

What are the key properties of (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide?

(3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide has a molecular weight of 608.68 g/mol, XLogP of 1.21, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(1R)-3,3-difluorocyclopentyl]methyl]-2-[(4-methoxyphenyl)methyl]-4-[(2R)-2-methyloxiran-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-oxobutanamide is sourced from PubChem (CID 140659038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).