(2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C53H77N9O16S — CID 89029153

About (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 89029153) has the molecular formula C53H77N9O16S and a molecular weight of 1128.31 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 89029153
• Molecular Formula: C53H77N9O16S
• Molecular Weight: 1128.31 g/mol
• Exact Mass: 1127.52
• IUPAC Name: (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1Cc1ccc(NC(=S)NC(CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C53H77N9O16S/c63-31-30-62-29-28-60(34-47(68)69)26-27-61(35-48(70)71)33-40(62)32-37-18-20-39(21-19-37)56-53(79)59-43(51(76)78-36-38-12-4-3-5-13-38)15-9-11-25-55-45(65)17-7-2-1-6-16-44(64)54-24-10-8-14-41(49(72)73)57-52(77)58-42(50(74)75)22-23-46(66)67/h3-5,12-13,18-21,31,40-43H,1-2,6-11,14-17,22-30,32-36H2,(H,54,64)(H,55,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H2,56,59,79)(H2,57,58,77)/t40?,41-,42-,43?/m0/s1
• InChIKey: WFXITYTUGLXCAK-HOGFMPNYSA-N
• XLogP: 2.27
• TPSA: 362.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.31
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 89029153) is (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1Cc1ccc(NC(=S)NC(CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is WFXITYTUGLXCAK-HOGFMPNYSA-N. The full InChI is InChI=1S/C53H77N9O16S/c63-31-30-62-29-28-60(34-47(68)69)26-27-61(35-48(70)71)33-40(62)32-37-18-20-39(21-19-37)56-53(79)59-43(51(76)78-36-38-12-4-3-5-13-38)15-9-11-25-55-45(65)17-7-2-1-6-16-44(64)54-24-10-8-14-41(49(72)73)57-52(77)58-42(50(74)75)22-23-46(66)67/h3-5,12-13,18-21,31,40-43H,1-2,6-11,14-17,22-30,32-36H2,(H,54,64)(H,55,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H2,56,59,79)(H2,57,58,77)/t40?,41-,42-,43?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1128.31 g/mol, XLogP of 2.27, 37 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 89029153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).