N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C23H29ClN4O5 — CID 166794332

IUPACN-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C23H29ClN4O5/c1-15(25-19(29)6-4-3-5-13-28-20(30)11-12-21(28)31)22(32)26-16(2)23(33)27-18-9-7-17(14-24)8-10-18/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,29)(H,26,32)(H,27,33)/t15-,16-/m0/s1
InChIKeySWTAZPPQFZZVAP-HOTGVXAUSA-N
MW476.96 g/mol
LogP1.86
Rot. Bonds12

About N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 166794332) has the molecular formula C23H29ClN4O5 and a molecular weight of 476.96 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID166794332
Molecular FormulaC23H29ClN4O5
Molecular Weight476.96 g/mol
Exact Mass476.18
IUPAC NameN-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C23H29ClN4O5/c1-15(25-19(29)6-4-3-5-13-28-20(30)11-12-21(28)31)22(32)26-16(2)23(33)27-18-9-7-17(14-24)8-10-18/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,29)(H,26,32)(H,27,33)/t15-,16-/m0/s1
InChIKeySWTAZPPQFZZVAP-HOTGVXAUSA-N
XLogP1.86
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177822
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylbutanoate
CID 138640882
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
N-[1-[[1-[4-(3,3-dimethylbut-1-en-2-yloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156868975
[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
CID 178109922
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methyl-N-[(2S)-1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 170261779
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460
2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid
CID 155286808
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]butan-2-yl]hexanamide
CID 178170144
2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
CID 175412635

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 166794332) is N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CCl)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is SWTAZPPQFZZVAP-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H29ClN4O5/c1-15(25-19(29)6-4-3-5-13-28-20(30)11-12-21(28)31)22(32)26-16(2)23(33)27-18-9-7-17(14-24)8-10-18/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,29)(H,26,32)(H,27,33)/t15-,16-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 476.96 g/mol, XLogP of 1.86, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 166794332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).