2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid

C97H116F6N26O25 — CID 174278538

About 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid

2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid (PubChem CID 174278538) has the molecular formula C97H116F6N26O25 and a molecular weight of 2160.14 g/mol. Its IUPAC name is 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid
• PubChem CID: 174278538
• Molecular Formula: C97H116F6N26O25
• Molecular Weight: 2160.14 g/mol
• Exact Mass: 2158.85
• IUPAC Name: 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)NCCNC(=O)CCOCC(COCCC(=O)NCCNC(=O)CCC(=O)Nc3cccc4c(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)ccnc34)(COCCC(=O)NCCNC(=O)CCC(=O)Nc3cccc4c(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)ccnc34)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CN(CC(=O)O)CC3)cccc12
• InChI: InChI=1S/C97H116F6N26O25/c98-95(99)40-60(43-104)127(53-95)82(140)46-116-91(149)66-16-22-113-88-63(66)4-1-7-69(88)119-78(136)13-10-72(130)107-25-28-110-75(133)19-37-152-56-94(122-81(139)49-123-31-32-124(50-85(143)144)34-36-126(52-87(147)148)59-125(35-33-123)51-86(145)146,57-153-38-20-76(134)111-29-26-108-73(131)11-14-79(137)120-70-8-2-5-64-67(17-23-114-89(64)70)92(150)117-47-83(141)128-54-96(100,101)41-61(128)44-105)58-154-39-21-77(135)112-30-27-109-74(132)12-15-80(138)121-71-9-3-6-65-68(18-24-115-90(65)71)93(151)118-48-84(142)129-55-97(102,103)42-62(129)45-106/h1-9,16-18,22-24,60-62H,10-15,19-21,25-42,46-59H2,(H,107,130)(H,108,131)(H,109,132)(H,110,133)(H,111,134)(H,112,135)(H,116,149)(H,117,150)(H,118,151)(H,119,136)(H,120,137)(H,121,138)(H,122,139)(H,143,144)(H,145,146)(H,147,148)/t60-,61-,62-/m0/s1
• InChIKey: XUWNPAYZZUGSAU-SSWSIRKXSA-N
• XLogP: -1.44
• TPSA: 701.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 54
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2160.14
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid?

The IUPAC name of 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid (CID 174278538) is 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid.

What is the SMILES notation for 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid?

The canonical SMILES for 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(NC(=O)CCC(=O)NCCNC(=O)CCOCC(COCCC(=O)NCCNC(=O)CCC(=O)Nc3cccc4c(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)ccnc34)(COCCC(=O)NCCNC(=O)CCC(=O)Nc3cccc4c(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)ccnc34)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CN(CC(=O)O)CC3)cccc12.

What is the InChIKey of 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid?

The InChIKey is XUWNPAYZZUGSAU-SSWSIRKXSA-N. The full InChI is InChI=1S/C97H116F6N26O25/c98-95(99)40-60(43-104)127(53-95)82(140)46-116-91(149)66-16-22-113-88-63(66)4-1-7-69(88)119-78(136)13-10-72(130)107-25-28-110-75(133)19-37-152-56-94(122-81(139)49-123-31-32-124(50-85(143)144)34-36-126(52-87(147)148)59-125(35-33-123)51-86(145)146,57-153-38-20-76(134)111-29-26-108-73(131)11-14-79(137)120-70-8-2-5-64-67(17-23-114-89(64)70)92(150)117-47-83(141)128-54-96(100,101)41-61(128)44-105)58-154-39-21-77(135)112-30-27-109-74(132)12-15-80(138)121-71-9-3-6-65-68(18-24-115-90(65)71)93(151)118-48-84(142)129-55-97(102,103)42-62(129)45-106/h1-9,16-18,22-24,60-62H,10-15,19-21,25-42,46-59H2,(H,107,130)(H,108,131)(H,109,132)(H,110,133)(H,111,134)(H,112,135)(H,116,149)(H,117,150)(H,118,151)(H,119,136)(H,120,137)(H,121,138)(H,122,139)(H,143,144)(H,145,146)(H,147,148)/t60-,61-,62-/m0/s1.

What are the key properties of 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid?

2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid has a molecular weight of 2160.14 g/mol, XLogP of -1.44, 54 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid is sourced from PubChem (CID 174278538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).