(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C33H51N5O7S2 — CID 70316460

IUPAC(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)c1cccs1)C1(C)CCCCC1)C(=O)O
InChIInChI=1S/C33H51N5O7S2/c1-4-5-6-7-9-14-24-21-33(24,30(41)42)36-29(40)25-15-12-19-38(25)27(39)22-34-31(43)35-26(32(2)17-10-8-11-18-32)23-37(3)47(44,45)28-16-13-20-46-28/h9,13-14,16,20,24-26H,4-8,10-12,15,17-19,21-23H2,1-3H3,(H,36,40)(H,41,42)(H2,34,35,43)/b14-9-/t24?,25-,26?,33+/m0/s1
InChIKeySQECGILIUOFXLN-FXZVVTHBSA-N
MW693.93 g/mol
LogP4.09
Rot. Bonds16

About (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 70316460) has the molecular formula C33H51N5O7S2 and a molecular weight of 693.93 g/mol. Its IUPAC name is (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID70316460
Molecular FormulaC33H51N5O7S2
Molecular Weight693.93 g/mol
Exact Mass693.32
IUPAC Name(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)c1cccs1)C1(C)CCCCC1)C(=O)O
InChIInChI=1S/C33H51N5O7S2/c1-4-5-6-7-9-14-24-21-33(24,30(41)42)36-29(40)25-15-12-19-38(25)27(39)22-34-31(43)35-26(32(2)17-10-8-11-18-32)23-37(3)47(44,45)28-16-13-20-46-28/h9,13-14,16,20,24-26H,4-8,10-12,15,17-19,21-23H2,1-3H3,(H,36,40)(H,41,42)(H2,34,35,43)/b14-9-/t24?,25-,26?,33+/m0/s1
InChIKeySQECGILIUOFXLN-FXZVVTHBSA-N
XLogP4.09
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.93
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 70316460) is (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CCCCC/C=C\C1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)c1cccs1)C1(C)CCCCC1)C(=O)O.
What is the InChIKey of (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is SQECGILIUOFXLN-FXZVVTHBSA-N. The full InChI is InChI=1S/C33H51N5O7S2/c1-4-5-6-7-9-14-24-21-33(24,30(41)42)36-29(40)25-15-12-19-38(25)27(39)22-34-31(43)35-26(32(2)17-10-8-11-18-32)23-37(3)47(44,45)28-16-13-20-46-28/h9,13-14,16,20,24-26H,4-8,10-12,15,17-19,21-23H2,1-3H3,(H,36,40)(H,41,42)(H2,34,35,43)/b14-9-/t24?,25-,26?,33+/m0/s1.
What are the key properties of (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
(1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 693.93 g/mol, XLogP of 4.09, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(Z)-hept-1-enyl]-1-[[(2S)-1-[2-[[1-(1-methylcyclohexyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70316460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).