[[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate

C40H59N5O7S — CID 130441664

About [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate

[[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 130441664) has the molecular formula C40H59N5O7S and a molecular weight of 754.01 g/mol. Its IUPAC name is [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 130441664
• Molecular Formula: C40H59N5O7S
• Molecular Weight: 754.01 g/mol
• Exact Mass: 753.41
• IUPAC Name: [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1C=CCCN1C)C(C)CC)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)C=O)cs1)C(C)C
• InChI: InChI=1S/C40H59N5O7S/c1-8-12-36(48)52-25-45(40(51)37(28(6)9-2)43-39(50)34-13-10-11-20-44(34)7)33(26(3)4)18-19-35-42-32(24-53-35)38(49)41-30(21-27(5)23-46)22-29-14-16-31(47)17-15-29/h10,13-17,23-24,26-28,30,33-34,37,47H,8-9,11-12,18-22,25H2,1-7H3,(H,41,49)(H,43,50)/t27?,28?,30-,33-,34-,37+/m1/s1
• InChIKey: MERBYJJRKRYFIB-GECVCFSRSA-N
• XLogP: 5.29
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.01
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 130441664) is [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate.

What is the SMILES notation for [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1C=CCCN1C)C(C)CC)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)C=O)cs1)C(C)C.

What is the InChIKey of [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The InChIKey is MERBYJJRKRYFIB-GECVCFSRSA-N. The full InChI is InChI=1S/C40H59N5O7S/c1-8-12-36(48)52-25-45(40(51)37(28(6)9-2)43-39(50)34-13-10-11-20-44(34)7)33(26(3)4)18-19-35-42-32(24-53-35)38(49)41-30(21-27(5)23-46)22-29-14-16-31(47)17-15-29/h10,13-17,23-24,26-28,30,33-34,37,47H,8-9,11-12,18-22,25H2,1-7H3,(H,41,49)(H,43,50)/t27?,28?,30-,33-,34-,37+/m1/s1.

What are the key properties of [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate?

[[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 754.01 g/mol, XLogP of 5.29, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R)-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(6R)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 130441664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).