[[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

C40H64N6O7S — CID 155180836

About [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

[[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 155180836) has the molecular formula C40H64N6O7S and a molecular weight of 773.05 g/mol. Its IUPAC name is [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 155180836
• Molecular Formula: C40H64N6O7S
• Molecular Weight: 773.05 g/mol
• Exact Mass: 772.46
• IUPAC Name: [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](CCc1nc(C(=O)N[C@@H](CC2=CCC(O)C=C2)C[C@H](C)C(N)=O)cs1)C(C)C
• InChI: InChI=1S/C40H64N6O7S/c1-8-12-35(48)53-24-46(40(52)36(26(5)9-2)44-39(51)33-13-10-11-20-45(33)7)32(25(3)4)18-19-34-43-31(23-54-34)38(50)42-29(21-27(6)37(41)49)22-28-14-16-30(47)17-15-28/h14-16,23,25-27,29-30,32-33,36,47H,8-13,17-22,24H2,1-7H3,(H2,41,49)(H,42,50)(H,44,51)/t26?,27-,29+,30?,32+,33+,36-/m0/s1
• InChIKey: CXLKZIQKUZIQEZ-SYBZSQIHSA-N
• XLogP: 4.49
• TPSA: 184.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.05
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 155180836) is [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

What is the SMILES notation for [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](CCc1nc(C(=O)N[C@@H](CC2=CCC(O)C=C2)C[C@H](C)C(N)=O)cs1)C(C)C.

What is the InChIKey of [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The InChIKey is CXLKZIQKUZIQEZ-SYBZSQIHSA-N. The full InChI is InChI=1S/C40H64N6O7S/c1-8-12-35(48)53-24-46(40(52)36(26(5)9-2)44-39(51)33-13-10-11-20-45(33)7)32(25(3)4)18-19-34-43-31(23-54-34)38(50)42-29(21-27(6)37(41)49)22-28-14-16-30(47)17-15-28/h14-16,23,25-27,29-30,32-33,36,47H,8-13,17-22,24H2,1-7H3,(H2,41,49)(H,42,50)(H,44,51)/t26?,27-,29+,30?,32+,33+,36-/m0/s1.

What are the key properties of [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

[[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 773.05 g/mol, XLogP of 4.49, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxycyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 155180836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).