(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide

C17H23Cl2N5O3 — CID 140563343

IUPAC(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide
SMILES[H]/N=C(\NC(=O)CCNC(=O)[C@@H](N)C(C)C)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H23Cl2N5O3/c1-9(2)15(20)16(27)22-7-6-13(25)23-17(21)24-14(26)8-10-11(18)4-3-5-12(10)19/h3-5,9,15H,6-8,20H2,1-2H3,(H,22,27)(H3,21,23,24,25,26)/t15-/m0/s1
InChIKeyRVRZLKZBLDWBBZ-HNNXBMFYSA-N
MW416.31 g/mol
LogP1.19
Rot. Bonds7

About (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide

(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide (PubChem CID 140563343) has the molecular formula C17H23Cl2N5O3 and a molecular weight of 416.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide
PubChem CID140563343
Molecular FormulaC17H23Cl2N5O3
Molecular Weight416.31 g/mol
Exact Mass415.12
IUPAC Name(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide
SMILES[H]/N=C(\NC(=O)CCNC(=O)[C@@H](N)C(C)C)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H23Cl2N5O3/c1-9(2)15(20)16(27)22-7-6-13(25)23-17(21)24-14(26)8-10-11(18)4-3-5-12(10)19/h3-5,9,15H,6-8,20H2,1-2H3,(H,22,27)(H3,21,23,24,25,26)/t15-/m0/s1
InChIKeyRVRZLKZBLDWBBZ-HNNXBMFYSA-N
XLogP1.19
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide
CID 173383152
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
CID 173475171
CID 173475171
(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
CID 162205665
2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 173475174
ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 135565040
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 173007516
(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide
CID 57022701
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81424178
(2R)-2-amino-N-[2-(2,6-dichlorophenyl)ethyl]propanamide
CID 119302301
(2S)-2-amino-N-[(2,6-dichlorophenyl)methyl]propanamide
CID 66568204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide (CID 140563343) is (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide is [H]/N=C(\NC(=O)CCNC(=O)[C@@H](N)C(C)C)NC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide?
The InChIKey is RVRZLKZBLDWBBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23Cl2N5O3/c1-9(2)15(20)16(27)22-7-6-13(25)23-17(21)24-14(26)8-10-11(18)4-3-5-12(10)19/h3-5,9,15H,6-8,20H2,1-2H3,(H,22,27)(H3,21,23,24,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide?
(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide has a molecular weight of 416.31 g/mol, XLogP of 1.19, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide is sourced from PubChem (CID 140563343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).