(3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide

C33H39N7O4S — CID 135123891

About (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide

(3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide (PubChem CID 135123891) has the molecular formula C33H39N7O4S and a molecular weight of 629.79 g/mol. Its IUPAC name is (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide.

Molecular Properties

• Compound Name: (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide
• PubChem CID: 135123891
• Molecular Formula: C33H39N7O4S
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.28
• IUPAC Name: (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide
• SMILES: CC[C@@H]1CN(Cc2cc([C@H](CC(=O)NCCCC#N)c3ccc4c(nnn4CC)c3C)ccc2C)S(=O)(=O)c2cccnc2O1
• InChI: InChI=1S/C33H39N7O4S/c1-5-26-21-39(45(42,43)30-10-9-17-36-33(30)44-26)20-25-18-24(12-11-22(25)3)28(19-31(41)35-16-8-7-15-34)27-13-14-29-32(23(27)4)37-38-40(29)6-2/h9-14,17-18,26,28H,5-8,16,19-21H2,1-4H3,(H,35,41)/t26-,28+/m1/s1
• InChIKey: XJYXGNBWVJNUAV-IAPPQJPRSA-N
• XLogP: 4.77
• TPSA: 143.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide?

The IUPAC name of (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide (CID 135123891) is (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide.

What is the SMILES notation for (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide?

The canonical SMILES for (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide is CC[C@@H]1CN(Cc2cc([C@H](CC(=O)NCCCC#N)c3ccc4c(nnn4CC)c3C)ccc2C)S(=O)(=O)c2cccnc2O1.

What is the InChIKey of (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide?

The InChIKey is XJYXGNBWVJNUAV-IAPPQJPRSA-N. The full InChI is InChI=1S/C33H39N7O4S/c1-5-26-21-39(45(42,43)30-10-9-17-36-33(30)44-26)20-25-18-24(12-11-22(25)3)28(19-31(41)35-16-8-7-15-34)27-13-14-29-32(23(27)4)37-38-40(29)6-2/h9-14,17-18,26,28H,5-8,16,19-21H2,1-4H3,(H,35,41)/t26-,28+/m1/s1.

What are the key properties of (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide?

(3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide has a molecular weight of 629.79 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide is sourced from PubChem (CID 135123891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).