(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid

C40H53N5O6S — CID 121407060

IUPAC(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid
SMILESCCCC1CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc4)nc3)CC2)CC1
InChIInChI=1S/C40H53N5O6S/c1-5-6-25-7-11-27(12-8-25)28-17-19-45(20-18-28)30-23-41-36(42-24-30)29-13-9-26(10-14-29)21-31(37(48)44-32(39(50)51)22-35(46)47)43-38(49)33-15-16-34(52-33)40(2,3)4/h9-10,13-16,23-25,27-28,31-32H,5-8,11-12,17-22H2,1-4H3,(H,43,49)(H,44,48)(H,46,47)(H,50,51)/t25?,27?,31-,32-/m0/s1
InChIKeyUZFHXDFIHLMIEY-WALFHXNHSA-N
MW731.96 g/mol
LogP6.71
Rot. Bonds14

About (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid (PubChem CID 121407060) has the molecular formula C40H53N5O6S and a molecular weight of 731.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid
PubChem CID121407060
Molecular FormulaC40H53N5O6S
Molecular Weight731.96 g/mol
Exact Mass731.37
IUPAC Name(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid
SMILESCCCC1CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc4)nc3)CC2)CC1
InChIInChI=1S/C40H53N5O6S/c1-5-6-25-7-11-27(12-8-25)28-17-19-45(20-18-28)30-23-41-36(42-24-30)29-13-9-26(10-14-29)21-31(37(48)44-32(39(50)51)22-35(46)47)43-38(49)33-15-16-34(52-33)40(2,3)4/h9-10,13-16,23-25,27-28,31-32H,5-8,11-12,17-22H2,1-4H3,(H,43,49)(H,44,48)(H,46,47)(H,50,51)/t25?,27?,31-,32-/m0/s1
InChIKeyUZFHXDFIHLMIEY-WALFHXNHSA-N
XLogP6.71
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.96
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid (CID 121407060) is (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid is CCCC1CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc4)nc3)CC2)CC1.
What is the InChIKey of (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid?
The InChIKey is UZFHXDFIHLMIEY-WALFHXNHSA-N. The full InChI is InChI=1S/C40H53N5O6S/c1-5-6-25-7-11-27(12-8-25)28-17-19-45(20-18-28)30-23-41-36(42-24-30)29-13-9-26(10-14-29)21-31(37(48)44-32(39(50)51)22-35(46)47)43-38(49)33-15-16-34(52-33)40(2,3)4/h9-10,13-16,23-25,27-28,31-32H,5-8,11-12,17-22H2,1-4H3,(H,43,49)(H,44,48)(H,46,47)(H,50,51)/t25?,27?,31-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid has a molecular weight of 731.96 g/mol, XLogP of 6.71, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 121407060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).