(2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid

C39H57N11O18 — CID 155279218

About (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid (PubChem CID 155279218) has the molecular formula C39H57N11O18 and a molecular weight of 967.94 g/mol. Its IUPAC name is (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid
• PubChem CID: 155279218
• Molecular Formula: C39H57N11O18
• Molecular Weight: 967.94 g/mol
• Exact Mass: 967.39
• IUPAC Name: (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid
• SMILES: N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)NCCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C39H57N11O18/c40-24(36(63)43-10-4-1-2-7-25(37(64)65)44-39(68)45-26(38(66)67)8-9-31(53)54)6-3-5-13-46(16-27-41-11-14-47(27)18-29(51)49(20-32(55)56)21-33(57)58)17-28-42-12-15-48(28)19-30(52)50(22-34(59)60)23-35(61)62/h11-12,14-15,24-26H,1-10,13,16-23,40H2,(H,43,63)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H2,44,45,68)/t24-,25-,26-/m0/s1
• InChIKey: LMDLRYDUCZECQV-GSDHBNRESA-N
• XLogP: -2.68
• TPSA: 436.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.94
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid (CID 155279218) is (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid is N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)NCCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid?

The InChIKey is LMDLRYDUCZECQV-GSDHBNRESA-N. The full InChI is InChI=1S/C39H57N11O18/c40-24(36(63)43-10-4-1-2-7-25(37(64)65)44-39(68)45-26(38(66)67)8-9-31(53)54)6-3-5-13-46(16-27-41-11-14-47(27)18-29(51)49(20-32(55)56)21-33(57)58)17-28-42-12-15-48(28)19-30(52)50(22-34(59)60)23-35(61)62/h11-12,14-15,24-26H,1-10,13,16-23,40H2,(H,43,63)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H2,44,45,68)/t24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid has a molecular weight of 967.94 g/mol, XLogP of -2.68, 35 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-6-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155279218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).