(1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H49Cl2N5O5 — CID 143352089

About (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143352089) has the molecular formula C35H49Cl2N5O5 and a molecular weight of 690.71 g/mol. Its IUPAC name is (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143352089
• Molecular Formula: C35H49Cl2N5O5
• Molecular Weight: 690.71 g/mol
• Exact Mass: 689.31
• IUPAC Name: (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@]13CC4CC5CC1(C3)C5C4)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)NCCC=C
• InChI: InChI=1S/C35H49Cl2N5O5/c1-6-8-10-11-23(26(43)29(45)38-12-9-7-2)39-28(44)25-24-22(35(24,36)37)17-42(25)30(46)27(32(3,4)5)40-31(47)41-34-15-19-13-20-16-33(34,18-34)21(20)14-19/h6-7,19-25,27H,1-2,8-18H2,3-5H3,(H,38,45)(H,39,44)(H2,40,41,47)/t19?,20?,21?,22-,23?,24-,25-,27+,33?,34-/m0/s1
• InChIKey: YZXUUPKYJWWXOH-LDKLIBKUSA-N
• XLogP: 4.01
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.71
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143352089) is (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@]13CC4CC5CC1(C3)C5C4)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)NCCC=C.

What is the InChIKey of (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YZXUUPKYJWWXOH-LDKLIBKUSA-N. The full InChI is InChI=1S/C35H49Cl2N5O5/c1-6-8-10-11-23(26(43)29(45)38-12-9-7-2)39-28(44)25-24-22(35(24,36)37)17-42(25)30(46)27(32(3,4)5)40-31(47)41-34-15-19-13-20-16-33(34,18-34)21(20)14-19/h6-7,19-25,27H,1-2,8-18H2,3-5H3,(H,38,45)(H,39,44)(H2,40,41,47)/t19?,20?,21?,22-,23?,24-,25-,27+,33?,34-/m0/s1.

What are the key properties of (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 690.71 g/mol, XLogP of 4.01, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxooct-7-en-3-yl]-6,6-dichloro-3-[(2S)-3,3-dimethyl-2-[[(5S)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143352089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).