2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid

C96H114F6N26O25 — CID 174275922

About 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid

2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid (PubChem CID 174275922) has the molecular formula C96H114F6N26O25 and a molecular weight of 2146.11 g/mol. Its IUPAC name is 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid
• PubChem CID: 174275922
• Molecular Formula: C96H114F6N26O25
• Molecular Weight: 2146.11 g/mol
• Exact Mass: 2144.84
• IUPAC Name: 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-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)CN(CC(=O)O)CCN(CC(=O)O)C3)cccc12
• InChI: InChI=1S/C96H114F6N26O25/c97-94(98)38-59(41-103)126(51-94)81(139)44-115-90(148)65-16-22-112-87-62(65)4-1-7-68(87)118-77(135)13-10-71(129)106-25-28-109-74(132)19-35-151-54-93(121-80(138)47-122-31-32-124(49-85(144)145)58-125(50-86(146)147)34-33-123(57-122)48-84(142)143,55-152-36-20-75(133)110-29-26-107-72(130)11-14-78(136)119-69-8-2-5-63-66(17-23-113-88(63)69)91(149)116-45-82(140)127-52-95(99,100)39-60(127)42-104)56-153-37-21-76(134)111-30-27-108-73(131)12-15-79(137)120-70-9-3-6-64-67(18-24-114-89(64)70)92(150)117-46-83(141)128-53-96(101,102)40-61(128)43-105/h1-9,16-18,22-24,59-61H,10-15,19-21,25-40,44-58H2,(H,106,129)(H,107,130)(H,108,131)(H,109,132)(H,110,133)(H,111,134)(H,115,148)(H,116,149)(H,117,150)(H,118,135)(H,119,136)(H,120,137)(H,121,138)(H,142,143)(H,144,145)(H,146,147)/t59-,60-,61-/m0/s1
• InChIKey: AQJDOLOEHYCXDM-XMDLYJNFSA-N
• XLogP: -1.48
• TPSA: 701.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 54
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2146.11
LogP ≤ 5	-1.48
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-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid?

The IUPAC name of 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid (CID 174275922) is 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid?

The canonical SMILES for 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-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)CN(CC(=O)O)CCN(CC(=O)O)C3)cccc12.

What is the InChIKey of 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid?

The InChIKey is AQJDOLOEHYCXDM-XMDLYJNFSA-N. The full InChI is InChI=1S/C96H114F6N26O25/c97-94(98)38-59(41-103)126(51-94)81(139)44-115-90(148)65-16-22-112-87-62(65)4-1-7-68(87)118-77(135)13-10-71(129)106-25-28-109-74(132)19-35-151-54-93(121-80(138)47-122-31-32-124(49-85(144)145)58-125(50-86(146)147)34-33-123(57-122)48-84(142)143,55-152-36-20-75(133)110-29-26-107-72(130)11-14-78(136)119-69-8-2-5-63-66(17-23-113-88(63)69)91(149)116-45-82(140)127-52-95(99,100)39-60(127)42-104)56-153-37-21-76(134)111-30-27-108-73(131)12-15-79(137)120-70-9-3-6-64-67(18-24-114-89(64)70)92(150)117-46-83(141)128-53-96(101,102)40-61(128)43-105/h1-9,16-18,22-24,59-61H,10-15,19-21,25-40,44-58H2,(H,106,129)(H,107,130)(H,108,131)(H,109,132)(H,110,133)(H,111,134)(H,115,148)(H,116,149)(H,117,150)(H,118,135)(H,119,136)(H,120,137)(H,121,138)(H,142,143)(H,144,145)(H,146,147)/t59-,60-,61-/m0/s1.

What are the key properties of 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid?

2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid has a molecular weight of 2146.11 g/mol, XLogP of -1.48, 54 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[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]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid is sourced from PubChem (CID 174275922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).