(2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid

C38H48F2N10O11 — CID 166932072

About (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid

(2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid (PubChem CID 166932072) has the molecular formula C38H48F2N10O11 and a molecular weight of 858.86 g/mol. Its IUPAC name is (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid
• PubChem CID: 166932072
• Molecular Formula: C38H48F2N10O11
• Molecular Weight: 858.86 g/mol
• Exact Mass: 858.35
• IUPAC Name: (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)NCCNC(=O)CC[C@@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CC3)cccc12
• InChI: InChI=1S/C38H48F2N10O11/c39-38(40)18-24(19-41)50(23-38)32(54)20-45-36(59)26-8-9-44-35-25(26)2-1-3-27(35)46-31(53)7-6-30(52)43-11-10-42-29(51)5-4-28(37(60)61)49-16-14-47(21-33(55)56)12-13-48(15-17-49)22-34(57)58/h1-3,8-9,24,28H,4-7,10-18,20-23H2,(H,42,51)(H,43,52)(H,45,59)(H,46,53)(H,55,56)(H,57,58)(H,60,61)/t24-,28-/m0/s1
• InChIKey: PNKNTKGCPFCUSW-CUBQBAPOSA-N
• XLogP: -1.00
• TPSA: 295.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.86
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid (CID 166932072) is (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)NCCNC(=O)CC[C@@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CC3)cccc12.

What is the InChIKey of (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid?

The InChIKey is PNKNTKGCPFCUSW-CUBQBAPOSA-N. The full InChI is InChI=1S/C38H48F2N10O11/c39-38(40)18-24(19-41)50(23-38)32(54)20-45-36(59)26-8-9-44-35-25(26)2-1-3-27(35)46-31(53)7-6-30(52)43-11-10-42-29(51)5-4-28(37(60)61)49-16-14-47(21-33(55)56)12-13-48(15-17-49)22-34(57)58/h1-3,8-9,24,28H,4-7,10-18,20-23H2,(H,42,51)(H,43,52)(H,45,59)(H,46,53)(H,55,56)(H,57,58)(H,60,61)/t24-,28-/m0/s1.

What are the key properties of (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid?

(2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid has a molecular weight of 858.86 g/mol, XLogP of -1.00, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166932072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).