(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H55N5O7S — CID 70672598

About (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672598) has the molecular formula C34H55N5O7S and a molecular weight of 677.91 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672598
• Molecular Formula: C34H55N5O7S
• Molecular Weight: 677.91 g/mol
• Exact Mass: 677.38
• IUPAC Name: (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C34H55N5O7S/c1-8-10-14-22(26(40)29(42)35-18-9-2)36-28(41)25-24-21(33(24,6)7)20-39(25)30(43)27(32(3,4)5)37-31(44)38-34(16-12-11-13-17-34)23-15-19-47(23,45)46/h9,21-25,27H,2,8,10-20H2,1,3-7H3,(H,35,42)(H,36,41)(H2,37,38,44)/t21-,22-,23+,24-,25-,27+/m0/s1
• InChIKey: OWVOSYPXESHHEC-GMLYCMGRSA-N
• XLogP: 2.62
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.91
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672598) is (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]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-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is OWVOSYPXESHHEC-GMLYCMGRSA-N. The full InChI is InChI=1S/C34H55N5O7S/c1-8-10-14-22(26(40)29(42)35-18-9-2)36-28(41)25-24-21(33(24,6)7)20-39(25)30(43)27(32(3,4)5)37-31(44)38-34(16-12-11-13-17-34)23-15-19-47(23,45)46/h9,21-25,27H,2,8,10-20H2,1,3-7H3,(H,35,42)(H,36,41)(H2,37,38,44)/t21-,22-,23+,24-,25-,27+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 677.91 g/mol, XLogP of 2.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).