(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide

C18H25Cl2N5O3 — CID 173383152

IUPAC(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide
SMILES[H]/N=C(\NC(=O)CCCNC(=O)[C@H](N)C(C)C)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H25Cl2N5O3/c1-10(2)16(21)17(28)23-8-4-7-14(26)24-18(22)25-15(27)9-11-12(19)5-3-6-13(11)20/h3,5-6,10,16H,4,7-9,21H2,1-2H3,(H,23,28)(H3,22,24,25,26,27)/t16-/m1/s1
InChIKeyJXTYRYMTIXZZKM-MRXNPFEDSA-N
MW430.34 g/mol
LogP1.58
Rot. Bonds8

About (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide

(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide (PubChem CID 173383152) has the molecular formula C18H25Cl2N5O3 and a molecular weight of 430.34 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide
PubChem CID173383152
Molecular FormulaC18H25Cl2N5O3
Molecular Weight430.34 g/mol
Exact Mass429.13
IUPAC Name(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide
SMILES[H]/N=C(\NC(=O)CCCNC(=O)[C@H](N)C(C)C)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H25Cl2N5O3/c1-10(2)16(21)17(28)23-8-4-7-14(26)24-18(22)25-15(27)9-11-12(19)5-3-6-13(11)20/h3,5-6,10,16H,4,7-9,21H2,1-2H3,(H,23,28)(H3,22,24,25,26,27)/t16-/m1/s1
InChIKeyJXTYRYMTIXZZKM-MRXNPFEDSA-N
XLogP1.58
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 140563343
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
(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
CID 173475171
CID 173475171
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
(2R)-2-amino-N-(2-bromo-3-chlorophenyl)-3-methylbutanamide
CID 103479404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide?
The IUPAC name of (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide (CID 173383152) is (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide is [H]/N=C(\NC(=O)CCCNC(=O)[C@H](N)C(C)C)NC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide?
The InChIKey is JXTYRYMTIXZZKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25Cl2N5O3/c1-10(2)16(21)17(28)23-8-4-7-14(26)24-18(22)25-15(27)9-11-12(19)5-3-6-13(11)20/h3,5-6,10,16H,4,7-9,21H2,1-2H3,(H,23,28)(H3,22,24,25,26,27)/t16-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide?
(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide has a molecular weight of 430.34 g/mol, XLogP of 1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide is sourced from PubChem (CID 173383152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).