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

C34H51N5O7 — CID 58846200

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

(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58846200) has the molecular formula C34H51N5O7 and a molecular weight of 641.81 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58846200
• Molecular Formula: C34H51N5O7
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.38
• IUPAC Name: (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccco1)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C34H51N5O7/c1-10-12-14-21(26(40)30(43)35-16-11-2)36-29(42)25-23-20(34(23,8)9)18-39(25)31(44)28(33(5,6)7)38-32(45)37-24(19(3)4)27(41)22-15-13-17-46-22/h11,13,15,17,19-21,23-25,28H,2,10,12,14,16,18H2,1,3-9H3,(H,35,43)(H,36,42)(H2,37,38,45)/t20-,21?,23-,24-,25-,28+/m0/s1
• InChIKey: IFTOQWFAYUQMHJ-CHGKNHKHSA-N
• XLogP: 3.23
• TPSA: 166.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	3.23
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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58846200) is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-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-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccco1)C(C)C)C(C)(C)C)C2(C)C.

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

The InChIKey is IFTOQWFAYUQMHJ-CHGKNHKHSA-N. The full InChI is InChI=1S/C34H51N5O7/c1-10-12-14-21(26(40)30(43)35-16-11-2)36-29(42)25-23-20(34(23,8)9)18-39(25)31(44)28(33(5,6)7)38-32(45)37-24(19(3)4)27(41)22-15-13-17-46-22/h11,13,15,17,19-21,23-25,28H,2,10,12,14,16,18H2,1,3-9H3,(H,35,43)(H,36,42)(H2,37,38,45)/t20-,21?,23-,24-,25-,28+/m0/s1.

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

(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 641.81 g/mol, XLogP of 3.23, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-(furan-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58846200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).