3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide

C34H51N5O7S — CID 143362582

About 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide

3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide (PubChem CID 143362582) has the molecular formula C34H51N5O7S and a molecular weight of 673.88 g/mol. Its IUPAC name is 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide.

Molecular Properties

• Compound Name: 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide
• PubChem CID: 143362582
• Molecular Formula: C34H51N5O7S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.35
• IUPAC Name: 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide
• SMILES: CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)c4ccccc4)CCCC3)C(C)(C)C)C(C(O)NC(CC3CC3)C(=O)C(N)=O)C21
• InChI: InChI=1S/C34H51N5O7S/c1-32(2,3)27(37-31(44)38-34(15-9-10-16-34)19-47(45,46)21-11-7-6-8-12-21)30(43)39-18-22-24(33(22,4)5)25(39)29(42)36-23(17-20-13-14-20)26(40)28(35)41/h6-8,11-12,20,22-25,27,29,36,42H,9-10,13-19H2,1-5H3,(H2,35,41)(H2,37,38,44)/t22?,23?,24?,25?,27-,29?/m1/s1
• InChIKey: WQXJHBMUDIMPPF-RTKOGSPXSA-N
• XLogP: 2.10
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide?

The IUPAC name of 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide (CID 143362582) is 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide.

What is the SMILES notation for 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide?

The canonical SMILES for 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide is CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)c4ccccc4)CCCC3)C(C)(C)C)C(C(O)NC(CC3CC3)C(=O)C(N)=O)C21.

What is the InChIKey of 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide?

The InChIKey is WQXJHBMUDIMPPF-RTKOGSPXSA-N. The full InChI is InChI=1S/C34H51N5O7S/c1-32(2,3)27(37-31(44)38-34(15-9-10-16-34)19-47(45,46)21-11-7-6-8-12-21)30(43)39-18-22-24(33(22,4)5)25(39)29(42)36-23(17-20-13-14-20)26(40)28(35)41/h6-8,11-12,20,22-25,27,29,36,42H,9-10,13-19H2,1-5H3,(H2,35,41)(H2,37,38,44)/t22?,23?,24?,25?,27-,29?/m1/s1.

What are the key properties of 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide?

3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide has a molecular weight of 673.88 g/mol, XLogP of 2.10, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide is sourced from PubChem (CID 143362582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).