(3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid

C43H56N4O4S — CID 145006031

IUPAC(3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCC1CCC(C2CC=C(c3cnc(-c4ccc(CC(C)(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC[C@H](C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C43H56N4O4S/c1-6-7-28-8-12-30(13-9-28)31-16-18-32(19-17-31)35-25-44-38(45-26-35)33-14-10-29(11-15-33)24-43(5,41(51)47-23-22-34(27-47)40(49)50)46-39(48)36-20-21-37(52-36)42(2,3)4/h10-11,14-15,18,20-21,25-26,28,30-31,34H,6-9,12-13,16-17,19,22-24,27H2,1-5H3,(H,46,48)(H,49,50)/t28?,30?,31?,34-,43?/m0/s1
InChIKeyPFVNPZYVEWOIFV-XWODMKSPSA-N
MW725.01 g/mol
LogP8.96
Rot. Bonds11

About (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 145006031) has the molecular formula C43H56N4O4S and a molecular weight of 725.01 g/mol. Its IUPAC name is (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID145006031
Molecular FormulaC43H56N4O4S
Molecular Weight725.01 g/mol
Exact Mass724.40
IUPAC Name(3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCC1CCC(C2CC=C(c3cnc(-c4ccc(CC(C)(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC[C@H](C(=O)O)C5)cc4)nc3)CC2)CC1
InChIInChI=1S/C43H56N4O4S/c1-6-7-28-8-12-30(13-9-28)31-16-18-32(19-17-31)35-25-44-38(45-26-35)33-14-10-29(11-15-33)24-43(5,41(51)47-23-22-34(27-47)40(49)50)46-39(48)36-20-21-37(52-36)42(2,3)4/h10-11,14-15,18,20-21,25-26,28,30-31,34H,6-9,12-13,16-17,19,22-24,27H2,1-5H3,(H,46,48)(H,49,50)/t28?,30?,31?,34-,43?/m0/s1
InChIKeyPFVNPZYVEWOIFV-XWODMKSPSA-N
XLogP8.96
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.01
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid (CID 145006031) is (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid is CCCC1CCC(C2CC=C(c3cnc(-c4ccc(CC(C)(NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC[C@H](C(=O)O)C5)cc4)nc3)CC2)CC1.
What is the InChIKey of (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PFVNPZYVEWOIFV-XWODMKSPSA-N. The full InChI is InChI=1S/C43H56N4O4S/c1-6-7-28-8-12-30(13-9-28)31-16-18-32(19-17-31)35-25-44-38(45-26-35)33-14-10-29(11-15-33)24-43(5,41(51)47-23-22-34(27-47)40(49)50)46-39(48)36-20-21-37(52-36)42(2,3)4/h10-11,14-15,18,20-21,25-26,28,30-31,34H,6-9,12-13,16-17,19,22-24,27H2,1-5H3,(H,46,48)(H,49,50)/t28?,30?,31?,34-,43?/m0/s1.
What are the key properties of (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 725.01 g/mol, XLogP of 8.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methyl-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 145006031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).