(2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C43H64N10O18 — CID 46216465

IUPAC(2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C43H64N10O18/c54-33(46-15-9-8-11-29(41(67)68)47-43(71)48-30(42(69)70)13-14-36(57)58)12-7-5-3-1-2-4-6-10-18-49(21-31-44-16-19-50(31)23-34(55)52(25-37(59)60)26-38(61)62)22-32-45-17-20-51(32)24-35(56)53(27-39(63)64)28-40(65)66/h16-17,19-20,29-30H,1-15,18,21-28H2,(H,46,54)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,47,48,71)/t29-,30-/m0/s1
InChIKeyZYDSAHSGQBGNLF-KYJUHHDHSA-N
MW1009.04 g/mol
LogP-0.05
Rot. Bonds39

About (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 46216465) has the molecular formula C43H64N10O18 and a molecular weight of 1009.04 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID46216465
Molecular FormulaC43H64N10O18
Molecular Weight1009.04 g/mol
Exact Mass1008.44
IUPAC Name(2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C43H64N10O18/c54-33(46-15-9-8-11-29(41(67)68)47-43(71)48-30(42(69)70)13-14-36(57)58)12-7-5-3-1-2-4-6-10-18-49(21-31-44-16-19-50(31)23-34(55)52(25-37(59)60)26-38(61)62)22-32-45-17-20-51(32)24-35(56)53(27-39(63)64)28-40(65)66/h16-17,19-20,29-30H,1-15,18,21-28H2,(H,46,54)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,47,48,71)/t29-,30-/m0/s1
InChIKeyZYDSAHSGQBGNLF-KYJUHHDHSA-N
XLogP-0.05
TPSA410.83 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.04
LogP ≤ 5-0.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 46216465) is (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is ZYDSAHSGQBGNLF-KYJUHHDHSA-N. The full InChI is InChI=1S/C43H64N10O18/c54-33(46-15-9-8-11-29(41(67)68)47-43(71)48-30(42(69)70)13-14-36(57)58)12-7-5-3-1-2-4-6-10-18-49(21-31-44-16-19-50(31)23-34(55)52(25-37(59)60)26-38(61)62)22-32-45-17-20-51(32)24-35(56)53(27-39(63)64)28-40(65)66/h16-17,19-20,29-30H,1-15,18,21-28H2,(H,46,54)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,47,48,71)/t29-,30-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1009.04 g/mol, XLogP of -0.05, 39 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 46216465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).