(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H56N6O7S2 — CID 89374766

About (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89374766) has the molecular formula C38H56N6O7S2 and a molecular weight of 773.03 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89374766
• Molecular Formula: C38H56N6O7S2
• Molecular Weight: 773.03 g/mol
• Exact Mass: 772.37
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(CC1CC1)S(=O)(=O)c1cccs1)C(=C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H56N6O7S2/c1-9-16-39-34(47)31(45)26(18-23-12-13-23)40-33(46)30-29-25(38(29,7)8)20-44(30)35(48)32(37(4,5)6)42-36(49)41-27(22(2)3)21-43(19-24-14-15-24)53(50,51)28-11-10-17-52-28/h9-11,17,23-27,29-30,32H,1-2,12-16,18-21H2,3-8H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26?,27+,29-,30-,32+/m0/s1
• InChIKey: OEXCYZYZEQYVJK-JZBIKWGOSA-N
• XLogP: 3.45
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.03
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89374766) is (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(CC1CC1)S(=O)(=O)c1cccs1)C(=C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is OEXCYZYZEQYVJK-JZBIKWGOSA-N. The full InChI is InChI=1S/C38H56N6O7S2/c1-9-16-39-34(47)31(45)26(18-23-12-13-23)40-33(46)30-29-25(38(29,7)8)20-44(30)35(48)32(37(4,5)6)42-36(49)41-27(22(2)3)21-43(19-24-14-15-24)53(50,51)28-11-10-17-52-28/h9-11,17,23-27,29-30,32H,1-2,12-16,18-21H2,3-8H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26?,27+,29-,30-,32+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 773.03 g/mol, XLogP of 3.45, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-[cyclopropylmethyl(thiophen-2-ylsulfonyl)amino]-3-methylbut-3-en-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89374766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).