CID 173475171

C18H25BClN5O3 — CID 173475171

IUPAC—
SMILES[H]/N=C(\NC(=O)CCNC(=O)[C@@H](N[B])C(C)C)NC(=O)Cc1c(C)cccc1Cl
InChIInChI=1S/C18H25BClN5O3/c1-10(2)16(25-19)17(28)22-8-7-14(26)23-18(21)24-15(27)9-12-11(3)5-4-6-13(12)20/h4-6,10,16,25H,7-9H2,1-3H3,(H,22,28)(H3,21,23,24,26,27)/t16-/m0/s1
InChIKeyOLRZUVKIIPEJFJ-INIZCTEOSA-N
MW405.70 g/mol
LogP0.56
Rot. Bonds8

About CID 173475171

CID 173475171 (PubChem CID 173475171) has the molecular formula C18H25BClN5O3 and a molecular weight of 405.70 g/mol.

Molecular Properties

Compound NameCID 173475171
PubChem CID173475171
Molecular FormulaC18H25BClN5O3
Molecular Weight405.70 g/mol
Exact Mass405.17
IUPAC Name—
SMILES[H]/N=C(\NC(=O)CCNC(=O)[C@@H](N[B])C(C)C)NC(=O)Cc1c(C)cccc1Cl
InChIInChI=1S/C18H25BClN5O3/c1-10(2)16(25-19)17(28)22-8-7-14(26)23-18(21)24-15(27)9-12-11(3)5-4-6-13(12)20/h4-6,10,16,25H,7-9H2,1-3H3,(H,22,28)(H3,21,23,24,26,27)/t16-/m0/s1
InChIKeyOLRZUVKIIPEJFJ-INIZCTEOSA-N
XLogP0.56
TPSA123.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.70
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide
CID 173383152
2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 173475174
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
CID 162205665
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 135565040
1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 173007516
2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide
CID 54505860
N-[(2-chlorophenyl)methyl]-3-[(2-methylphenyl)methylamino]propanamide
CID 109019248
N-[2-[(2,6-dichlorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 28651326
(2R)-2-amino-N-[2-(2,6-dichlorophenyl)ethyl]propanamide
CID 119302301

Frequently Asked Questions

What is the IUPAC name of CID 173475171?
The IUPAC name of CID 173475171 (CID 173475171) is not available.
What is the SMILES notation for CID 173475171?
The canonical SMILES for CID 173475171 is [H]/N=C(\NC(=O)CCNC(=O)[C@@H](N[B])C(C)C)NC(=O)Cc1c(C)cccc1Cl.
What is the InChIKey of CID 173475171?
The InChIKey is OLRZUVKIIPEJFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25BClN5O3/c1-10(2)16(25-19)17(28)22-8-7-14(26)23-18(21)24-15(27)9-12-11(3)5-4-6-13(12)20/h4-6,10,16,25H,7-9H2,1-3H3,(H,22,28)(H3,21,23,24,26,27)/t16-/m0/s1.
What are the key properties of CID 173475171?
CID 173475171 has a molecular weight of 405.70 g/mol, XLogP of 0.56, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173475171 is sourced from PubChem (CID 173475171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).