6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C37H48F2N10O8S2 — CID 139400502

About 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 139400502) has the molecular formula C37H48F2N10O8S2 and a molecular weight of 862.98 g/mol. Its IUPAC name is 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 139400502
• Molecular Formula: C37H48F2N10O8S2
• Molecular Weight: 862.98 g/mol
• Exact Mass: 862.31
• IUPAC Name: 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: CC(=O)N[C@H](CS)C(=O)NCC(=O)N[C@H](CS)C(=O)NC(C=O)CN1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1
• InChI: InChI=1S/C37H48F2N10O8S2/c1-23(51)44-30(20-58)35(55)42-16-32(52)46-31(21-59)36(56)45-24(19-50)18-48-10-8-47(9-11-48)7-2-12-57-26-3-4-29-28(13-26)27(5-6-41-29)34(54)43-17-33(53)49-22-37(38,39)14-25(49)15-40/h3-6,13,19,24-25,30-31,58-59H,2,7-12,14,16-18,20-22H2,1H3,(H,42,55)(H,43,54)(H,44,51)(H,45,56)(H,46,52)/t24?,25-,30+,31+/m0/s1
• InChIKey: BCTSVPFKBKFBQT-LWUGRXNISA-N
• XLogP: -1.24
• TPSA: 235.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.98
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 139400502) is 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is CC(=O)N[C@H](CS)C(=O)NCC(=O)N[C@H](CS)C(=O)NC(C=O)CN1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1.

What is the InChIKey of 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is BCTSVPFKBKFBQT-LWUGRXNISA-N. The full InChI is InChI=1S/C37H48F2N10O8S2/c1-23(51)44-30(20-58)35(55)42-16-32(52)46-31(21-59)36(56)45-24(19-50)18-48-10-8-47(9-11-48)7-2-12-57-26-3-4-29-28(13-26)27(5-6-41-29)34(54)43-17-33(53)49-22-37(38,39)14-25(49)15-40/h3-6,13,19,24-25,30-31,58-59H,2,7-12,14,16-18,20-22H2,1H3,(H,42,55)(H,43,54)(H,44,51)(H,45,56)(H,46,52)/t24?,25-,30+,31+/m0/s1.

What are the key properties of 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 862.98 g/mol, XLogP of -1.24, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-oxopropyl]piperazin-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 139400502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).