[(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate

About [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate

[(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate (PubChem CID 139305649) has the molecular formula C35H39ClF2N8O3S and a molecular weight of 725.27 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name	[(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate
PubChem CID	139305649
Molecular Formula	C35H39ClF2N8O3S
Molecular Weight	725.27 g/mol
Exact Mass	724.25
IUPAC Name	[(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate
SMILES	CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1CC1)c1ccc(Cl)c(-c2nnc(C3CC3)s2)c1
InChI	InChI=1S/C35H39ClF2N8O3S/c1-35(2,3)14-15-40-33(39)46(31(47)22-8-4-20(5-9-22)24-17-41-45(18-24)32(37)38)28(19-49-34(48)42-25-11-12-25)23-10-13-27(36)26(16-23)30-44-43-29(50-30)21-6-7-21/h4-5,8-10,13,16-18,21,25,28,32H,6-7,11-12,14-15,19H2,1-3H3,(H2,39,40)(H,42,48)/t28-/m1/s1
InChIKey	IZMUTNFVUMXMIN-MUUNZHRXSA-N
XLogP	7.82
TPSA	140.62 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.27
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate (CID 139305649) is [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1CC1)c1ccc(Cl)c(-c2nnc(C3CC3)s2)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The InChIKey is IZMUTNFVUMXMIN-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H39ClF2N8O3S/c1-35(2,3)14-15-40-33(39)46(31(47)22-8-4-20(5-9-22)24-17-41-45(18-24)32(37)38)28(19-49-34(48)42-25-11-12-25)23-10-13-27(36)26(16-23)30-44-43-29(50-30)21-6-7-21/h4-5,8-10,13,16-18,21,25,28,32H,6-7,11-12,14-15,19H2,1-3H3,(H2,39,40)(H,42,48)/t28-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

[(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate has a molecular weight of 725.27 g/mol, XLogP of 7.82, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 139305649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).