(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C36H53N7O16S2 — CID 146184816

About (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 146184816) has the molecular formula C36H53N7O16S2 and a molecular weight of 903.99 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 146184816
• Molecular Formula: C36H53N7O16S2
• Molecular Weight: 903.99 g/mol
• Exact Mass: 903.30
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: COCCSSC[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C36H53N7O16S2/c1-20(19-61-60-14-13-59-2)39-31(51)26(17-30(49)50)41-32(52)25(16-29(47)48)40-27(44)15-21-6-8-22(9-7-21)18-38-35(57)37-12-4-3-5-23(33(53)54)42-36(58)43-24(34(55)56)10-11-28(45)46/h6-9,20,23-26H,3-5,10-19H2,1-2H3,(H,39,51)(H,40,44)(H,41,52)(H,45,46)(H,47,48)(H,49,50)(H,53,54)(H,55,56)(H2,37,38,57)(H2,42,43,58)/t20-,23+,24+,25+,26+/m1/s1
• InChIKey: TYSHTFYEWSLXIV-GWCXRDAXSA-N
• XLogP: -0.28
• TPSA: 365.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.99
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 146184816) is (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid is COCCSSC[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is TYSHTFYEWSLXIV-GWCXRDAXSA-N. The full InChI is InChI=1S/C36H53N7O16S2/c1-20(19-61-60-14-13-59-2)39-31(51)26(17-30(49)50)41-32(52)25(16-29(47)48)40-27(44)15-21-6-8-22(9-7-21)18-38-35(57)37-12-4-3-5-23(33(53)54)42-36(58)43-24(34(55)56)10-11-28(45)46/h6-9,20,23-26H,3-5,10-19H2,1-2H3,(H,39,51)(H,40,44)(H,41,52)(H,45,46)(H,47,48)(H,49,50)(H,53,54)(H,55,56)(H2,37,38,57)(H2,42,43,58)/t20-,23+,24+,25+,26+/m1/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 903.99 g/mol, XLogP of -0.28, 31 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-(2-methoxyethyldisulfanyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 146184816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).