(2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid

C58H94N14O19S3 — CID 59123510

About (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid

(2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 59123510) has the molecular formula C58H94N14O19S3 and a molecular weight of 1387.67 g/mol. Its IUPAC name is (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• PubChem CID: 59123510
• Molecular Formula: C58H94N14O19S3
• Molecular Weight: 1387.67 g/mol
• Exact Mass: 1386.60
• IUPAC Name: (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• SMILES: CCCN1CCN(CCC)CCN(CC(=O)N[C@@H](CS(O)(O)O)C(=O)N[C@@H](CS(O)(O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5nccn5C)ccc4c3=O)C(=O)O)c(C)c2)CCN(CCOOC)CC1
• InChI: InChI=1S/C58H94N14O19S3/c1-8-17-69-20-21-70(18-9-2)24-26-72(27-25-71(23-22-69)28-30-91-89-7)37-51(74)64-48(39-93(84,85)86)56(78)65-47(38-92(81,82)83)55(77)60-15-14-59-50(73)11-10-29-90-43-31-40(3)53(41(4)32-43)94(87,88)66-46(57(79)80)35-62-54(76)45-36-68(6)49-33-42(12-13-44(49)52(45)75)34-63-58-61-16-19-67(58)5/h12-13,16,19,31-33,36,46-48,66,81-86H,8-11,14-15,17-18,20-30,34-35,37-39H2,1-7H3,(H,59,73)(H,60,77)(H,61,63)(H,62,76)(H,64,74)(H,65,78)(H,79,80)/t46-,47-,48-/m0/s1
• InChIKey: NHRHDJRQUQNIBK-QQVWZEJNSA-N
• XLogP: 1.09
• TPSA: 442.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.67
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 59123510) is (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid is CCCN1CCN(CCC)CCN(CC(=O)N[C@@H](CS(O)(O)O)C(=O)N[C@@H](CS(O)(O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5nccn5C)ccc4c3=O)C(=O)O)c(C)c2)CCN(CCOOC)CC1.

What is the InChIKey of (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The InChIKey is NHRHDJRQUQNIBK-QQVWZEJNSA-N. The full InChI is InChI=1S/C58H94N14O19S3/c1-8-17-69-20-21-70(18-9-2)24-26-72(27-25-71(23-22-69)28-30-91-89-7)37-51(74)64-48(39-93(84,85)86)56(78)65-47(38-92(81,82)83)55(77)60-15-14-59-50(73)11-10-29-90-43-31-40(3)53(41(4)32-43)94(87,88)66-46(57(79)80)35-62-54(76)45-36-68(6)49-33-42(12-13-44(49)52(45)75)34-63-58-61-16-19-67(58)5/h12-13,16,19,31-33,36,46-48,66,81-86H,8-11,14-15,17-18,20-30,34-35,37-39H2,1-7H3,(H,59,73)(H,60,77)(H,61,63)(H,62,76)(H,64,74)(H,65,78)(H,79,80)/t46-,47-,48-/m0/s1.

What are the key properties of (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

(2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 1387.67 g/mol, XLogP of 1.09, 36 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dimethyl-4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[[1-methyl-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59123510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).