N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide

C52H79N11O10S — CID 88973412

About N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide (PubChem CID 88973412) has the molecular formula C52H79N11O10S and a molecular weight of 1050.34 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 88973412
• Molecular Formula: C52H79N11O10S
• Molecular Weight: 1050.34 g/mol
• Exact Mass: 1049.57
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCCNC(=O)CCN2C(=O)C=CC2=O)cs1)C(C)C
• InChI: InChI=1S/C52H79N11O10S/c1-9-33(4)45(60-50(71)39-20-14-16-27-61(39)6)52(72)62(7)40(32(2)3)30-41(73-8)51-59-38(31-74-51)49(70)56-34(5)46(67)58-37(29-35-17-11-10-12-18-35)48(69)57-36(19-13-15-24-53)47(68)55-26-25-54-42(64)23-28-63-43(65)21-22-44(63)66/h10-12,17-18,21-22,31-34,36-37,39-41,45H,9,13-16,19-20,23-30,53H2,1-8H3,(H,54,64)(H,55,68)(H,56,70)(H,57,69)(H,58,67)(H,60,71)/t33-,34-,36-,37-,39+,40+,41+,45-/m0/s1
• InChIKey: KSTWUGNYJWYVAW-WVIFHCSGSA-N
• XLogP: 1.73
• TPSA: 283.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.34
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide (CID 88973412) is N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCCNC(=O)CCN2C(=O)C=CC2=O)cs1)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?

The InChIKey is KSTWUGNYJWYVAW-WVIFHCSGSA-N. The full InChI is InChI=1S/C52H79N11O10S/c1-9-33(4)45(60-50(71)39-20-14-16-27-61(39)6)52(72)62(7)40(32(2)3)30-41(73-8)51-59-38(31-74-51)49(70)56-34(5)46(67)58-37(29-35-17-11-10-12-18-35)48(69)57-36(19-13-15-24-53)47(68)55-26-25-54-42(64)23-28-63-43(65)21-22-44(63)66/h10-12,17-18,21-22,31-34,36-37,39-41,45H,9,13-16,19-20,23-30,53H2,1-8H3,(H,54,64)(H,55,68)(H,56,70)(H,57,69)(H,58,67)(H,60,71)/t33-,34-,36-,37-,39+,40+,41+,45-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1050.34 g/mol, XLogP of 1.73, 30 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 88973412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).