(2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

C118H163F2N11O25 — CID 159961558

About (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

(2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (PubChem CID 159961558) has the molecular formula C118H163F2N11O25 and a molecular weight of 2173.65 g/mol. Its IUPAC name is (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
• PubChem CID: 159961558
• Molecular Formula: C118H163F2N11O25
• Molecular Weight: 2173.65 g/mol
• Exact Mass: 2172.18
• IUPAC Name: (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
• SMILES: C=CC(=C)NC[C@H](NC(=O)[C@H](C)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)C[C@@H](CC(C)(F)F)C(=O)[C@@]2(C)CO2)cc1.C[C@H](NC(=O)CN1CCOCC1)C(=O)C[C@@H](CC1=CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.C[C@H](NC(=O)CN1CCOCC1)C(=O)C[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C31H43N3O6.C30H41N3O6.C29H40F2N2O7.C28H39N3O6/c1-22(32-28(36)20-34-13-15-39-16-14-34)27(35)19-25(17-23-9-5-3-6-10-23)30(38)33-26(29(37)31(2)21-40-31)18-24-11-7-4-8-12-24;1-5-22(3)31-18-26(32-29(37)21(2)15-25(34)19-33-11-13-38-14-12-33)27(35)17-24(28(36)30(4)20-39-30)16-23-9-7-6-8-10-23;1-19(13-22(34)17-33-9-11-39-12-10-33)27(37)32-24(14-20-5-7-23(38-4)8-6-20)25(35)15-21(16-29(3,30)31)26(36)28(2)18-40-28;1-19(29-25(33)17-31-10-12-36-13-11-31)24(32)16-22(14-21-8-9-21)27(35)30-23(26(34)28(2)18-37-28)15-20-6-4-3-5-7-20/h4,7-9,11-12,22,25-26H,3,5-6,10,13-21H2,1-2H3,(H,32,36)(H,33,38);5-10,21,24,26,31H,1,3,11-20H2,2,4H3,(H,32,37);5-8,19,21,24H,9-18H2,1-4H3,(H,32,37);3-7,19,21-23H,8-18H2,1-2H3,(H,29,33)(H,30,35)/t22-,25+,26-,31+;21-,24-,26+,30-;19-,21+,24+,28-;19-,22+,23-,28+/m0110/s1
• InChIKey: ODJZMPPBVNTZDR-RCJGZYKASA-N
• XLogP: 8.15
• TPSA: 466.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 61
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2173.65
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The IUPAC name of (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (CID 159961558) is (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

What is the SMILES notation for (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The canonical SMILES for (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is C=CC(=C)NC[C@H](NC(=O)[C@H](C)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)C[C@@H](CC(C)(F)F)C(=O)[C@@]2(C)CO2)cc1.C[C@H](NC(=O)CN1CCOCC1)C(=O)C[C@@H](CC1=CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.C[C@H](NC(=O)CN1CCOCC1)C(=O)C[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The InChIKey is ODJZMPPBVNTZDR-RCJGZYKASA-N. The full InChI is InChI=1S/C31H43N3O6.C30H41N3O6.C29H40F2N2O7.C28H39N3O6/c1-22(32-28(36)20-34-13-15-39-16-14-34)27(35)19-25(17-23-9-5-3-6-10-23)30(38)33-26(29(37)31(2)21-40-31)18-24-11-7-4-8-12-24;1-5-22(3)31-18-26(32-29(37)21(2)15-25(34)19-33-11-13-38-14-12-33)27(35)17-24(28(36)30(4)20-39-30)16-23-9-7-6-8-10-23;1-19(13-22(34)17-33-9-11-39-12-10-33)27(37)32-24(14-20-5-7-23(38-4)8-6-20)25(35)15-21(16-29(3,30)31)26(36)28(2)18-40-28;1-19(29-25(33)17-31-10-12-36-13-11-31)24(32)16-22(14-21-8-9-21)27(35)30-23(26(34)28(2)18-37-28)15-20-6-4-3-5-7-20/h4,7-9,11-12,22,25-26H,3,5-6,10,13-21H2,1-2H3,(H,32,36)(H,33,38);5-10,21,24,26,31H,1,3,11-20H2,2,4H3,(H,32,37);5-8,19,21,24H,9-18H2,1-4H3,(H,32,37);3-7,19,21-23H,8-18H2,1-2H3,(H,29,33)(H,30,35)/t22-,25+,26-,31+;21-,24-,26+,30-;19-,21+,24+,28-;19-,22+,23-,28+/m0110/s1.

What are the key properties of (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

(2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide has a molecular weight of 2173.65 g/mol, XLogP of 8.15, 61 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,5R)-5-benzyl-1-(buta-1,3-dien-2-ylamino)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R,5S)-2-(cyclohexen-1-ylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R,5S)-2-(cyclopropylmethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;(2R)-N-[(2S,5S)-7,7-difluoro-1-(4-methoxyphenyl)-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxooctan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is sourced from PubChem (CID 159961558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).