(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide

C13H21ClI2N4O4 — CID 89037484

IUPAC(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide
SMILESO=C(CCl)NCCNC(=O)[C@H](CCCNC(=O)CI)NC(=O)CI
InChIInChI=1S/C13H21ClI2N4O4/c14-6-10(21)18-4-5-19-13(24)9(20-12(23)8-16)2-1-3-17-11(22)7-15/h9H,1-8H2,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-/m0/s1
InChIKeyYSLRCAOVUHTQFB-VIFPVBQESA-N
MW586.60 g/mol
LogP-0.29
Rot. Bonds12

About (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide

(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide (PubChem CID 89037484) has the molecular formula C13H21ClI2N4O4 and a molecular weight of 586.60 g/mol. Its IUPAC name is (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide
PubChem CID89037484
Molecular FormulaC13H21ClI2N4O4
Molecular Weight586.60 g/mol
Exact Mass585.93
IUPAC Name(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide
SMILESO=C(CCl)NCCNC(=O)[C@H](CCCNC(=O)CI)NC(=O)CI
InChIInChI=1S/C13H21ClI2N4O4/c14-6-10(21)18-4-5-19-13(24)9(20-12(23)8-16)2-1-3-17-11(22)7-15/h9H,1-8H2,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-/m0/s1
InChIKeyYSLRCAOVUHTQFB-VIFPVBQESA-N
XLogP-0.29
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide (CID 89037484) is (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide is O=C(CCl)NCCNC(=O)[C@H](CCCNC(=O)CI)NC(=O)CI.
What is the InChIKey of (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide?
The InChIKey is YSLRCAOVUHTQFB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21ClI2N4O4/c14-6-10(21)18-4-5-19-13(24)9(20-12(23)8-16)2-1-3-17-11(22)7-15/h9H,1-8H2,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-/m0/s1.
What are the key properties of (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide?
(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide has a molecular weight of 586.60 g/mol, XLogP of -0.29, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide is sourced from PubChem (CID 89037484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).