(2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid

C21H29N9O10 — CID 144538499

IUPAC(2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
SMILESC[C@@](CCCCNC(=O)Cn1cc(Cn2ccnc2[N+](=O)[O-])nn1)(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H29N9O10/c1-21(18(36)37,25-19(38)24-14(17(34)35)4-5-16(32)33)6-2-3-7-22-15(31)12-29-11-13(26-27-29)10-28-9-8-23-20(28)30(39)40/h8-9,11,14H,2-7,10,12H2,1H3,(H,22,31)(H,32,33)(H,34,35)(H,36,37)(H2,24,25,38)/t14-,21-/m0/s1
InChIKeyOWVXKNCPPFIPHI-QKKBWIMNSA-N
MW567.52 g/mol
LogP-0.82
Rot. Bonds17

About (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 144538499) has the molecular formula C21H29N9O10 and a molecular weight of 567.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
PubChem CID144538499
Molecular FormulaC21H29N9O10
Molecular Weight567.52 g/mol
Exact Mass567.20
IUPAC Name(2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
SMILESC[C@@](CCCCNC(=O)Cn1cc(Cn2ccnc2[N+](=O)[O-])nn1)(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H29N9O10/c1-21(18(36)37,25-19(38)24-14(17(34)35)4-5-16(32)33)6-2-3-7-22-15(31)12-29-11-13(26-27-29)10-28-9-8-23-20(28)30(39)40/h8-9,11,14H,2-7,10,12H2,1H3,(H,22,31)(H,32,33)(H,34,35)(H,36,37)(H2,24,25,38)/t14-,21-/m0/s1
InChIKeyOWVXKNCPPFIPHI-QKKBWIMNSA-N
XLogP-0.82
TPSA273.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 5-0.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid (CID 144538499) is (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid is C[C@@](CCCCNC(=O)Cn1cc(Cn2ccnc2[N+](=O)[O-])nn1)(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
The InChIKey is OWVXKNCPPFIPHI-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H29N9O10/c1-21(18(36)37,25-19(38)24-14(17(34)35)4-5-16(32)33)6-2-3-7-22-15(31)12-29-11-13(26-27-29)10-28-9-8-23-20(28)30(39)40/h8-9,11,14H,2-7,10,12H2,1H3,(H,22,31)(H,32,33)(H,34,35)(H,36,37)(H2,24,25,38)/t14-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 567.52 g/mol, XLogP of -0.82, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-carboxy-6-[[2-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]acetyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 144538499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).