(1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid

C28H51N5O7S — CID 70316097

IUPAC(1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid
SMILESCCCCCCCC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)CC)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H51N5O7S/c1-7-9-10-11-12-14-20-17-28(20,25(36)37)31-24(35)21-15-13-16-33(21)23(34)18-29-26(38)30-22(27(3,4)5)19-32(6)41(39,40)8-2/h20-22H,7-19H2,1-6H3,(H,31,35)(H,36,37)(H2,29,30,38)/t20?,21-,22?,28+/m0/s1
InChIKeyRUGVXIYJDCJVIH-VFSBXUPGSA-N
MW601.81 g/mol
LogP2.29
Rot. Bonds16

About (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid

(1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid (PubChem CID 70316097) has the molecular formula C28H51N5O7S and a molecular weight of 601.81 g/mol. Its IUPAC name is (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid
PubChem CID70316097
Molecular FormulaC28H51N5O7S
Molecular Weight601.81 g/mol
Exact Mass601.35
IUPAC Name(1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid
SMILESCCCCCCCC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)CC)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H51N5O7S/c1-7-9-10-11-12-14-20-17-28(20,25(36)37)31-24(35)21-15-13-16-33(21)23(34)18-29-26(38)30-22(27(3,4)5)19-32(6)41(39,40)8-2/h20-22H,7-19H2,1-6H3,(H,31,35)(H,36,37)(H2,29,30,38)/t20?,21-,22?,28+/m0/s1
InChIKeyRUGVXIYJDCJVIH-VFSBXUPGSA-N
XLogP2.29
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.81
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid (CID 70316097) is (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid is CCCCCCCC1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)CC)C(C)(C)C)C(=O)O.
What is the InChIKey of (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid?
The InChIKey is RUGVXIYJDCJVIH-VFSBXUPGSA-N. The full InChI is InChI=1S/C28H51N5O7S/c1-7-9-10-11-12-14-20-17-28(20,25(36)37)31-24(35)21-15-13-16-33(21)23(34)18-29-26(38)30-22(27(3,4)5)19-32(6)41(39,40)8-2/h20-22H,7-19H2,1-6H3,(H,31,35)(H,36,37)(H2,29,30,38)/t20?,21-,22?,28+/m0/s1.
What are the key properties of (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid?
(1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid has a molecular weight of 601.81 g/mol, XLogP of 2.29, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[(2S)-1-[2-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-heptylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70316097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).