(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C53H77N9O17S — CID 58038768

About (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 58038768) has the molecular formula C53H77N9O17S and a molecular weight of 1144.31 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 58038768
• Molecular Formula: C53H77N9O17S
• Molecular Weight: 1144.31 g/mol
• Exact Mass: 1143.52
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)OCc1ccccc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C53H77N9O17S/c63-43(54-24-10-8-14-40(49(73)74)58-52(78)59-41(50(75)76)22-23-45(65)66)16-6-1-2-7-17-44(64)57-42(51(77)79-35-37-12-4-3-5-13-37)15-9-11-25-55-53(80)56-38-20-18-36(19-21-38)30-39-31-61(33-47(69)70)27-26-60(32-46(67)68)28-29-62(39)34-48(71)72/h3-5,12-13,18-21,39-42H,1-2,6-11,14-17,22-35H2,(H,54,63)(H,57,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,55,56,80)(H2,58,59,78)/t39?,40-,41-,42?/m0/s1
• InChIKey: MXRPUXHVWHYUNV-AMNDYJNLSA-N
• XLogP: 2.15
• TPSA: 383.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.31
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 58038768) is (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)OCc1ccccc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is MXRPUXHVWHYUNV-AMNDYJNLSA-N. The full InChI is InChI=1S/C53H77N9O17S/c63-43(54-24-10-8-14-40(49(73)74)58-52(78)59-41(50(75)76)22-23-45(65)66)16-6-1-2-7-17-44(64)57-42(51(77)79-35-37-12-4-3-5-13-37)15-9-11-25-55-53(80)56-38-20-18-36(19-21-38)30-39-31-61(33-47(69)70)27-26-60(32-46(67)68)28-29-62(39)34-48(71)72/h3-5,12-13,18-21,39-42H,1-2,6-11,14-17,22-35H2,(H,54,63)(H,57,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,55,56,80)(H2,58,59,78)/t39?,40-,41-,42?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1144.31 g/mol, XLogP of 2.15, 37 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 58038768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).