CID 161367827

C21H37B2N7O5 — CID 161367827

IUPAC—
SMILES[B]=NCC(=O)N(CCNC)CC(=O)NC(C)CCCC(=O)NC(C)CN(CC(C)=O)C(=O)CN=[B]
InChIInChI=1S/C21H37B2N7O5/c1-15(27-19(33)14-29(9-8-24-4)20(34)10-25-22)6-5-7-18(32)28-16(2)12-30(13-17(3)31)21(35)11-26-23/h15-16,24H,5-14H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyBIGXATCEJFONRB-UHFFFAOYSA-N
MW489.20 g/mol
LogP-1.66
Rot. Bonds19

About CID 161367827

CID 161367827 (PubChem CID 161367827) has the molecular formula C21H37B2N7O5 and a molecular weight of 489.20 g/mol.

Molecular Properties

Compound NameCID 161367827
PubChem CID161367827
Molecular FormulaC21H37B2N7O5
Molecular Weight489.20 g/mol
Exact Mass489.30
IUPAC Name—
SMILES[B]=NCC(=O)N(CCNC)CC(=O)NC(C)CCCC(=O)NC(C)CN(CC(C)=O)C(=O)CN=[B]
InChIInChI=1S/C21H37B2N7O5/c1-15(27-19(33)14-29(9-8-24-4)20(34)10-25-22)6-5-7-18(32)28-16(2)12-30(13-17(3)31)21(35)11-26-23/h15-16,24H,5-14H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyBIGXATCEJFONRB-UHFFFAOYSA-N
XLogP-1.66
TPSA152.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.20
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 169065890
5-[[2-[ethyl(propanoyl)amino]acetyl]amino]-N-(3-hydroxybutyl)hexanamide
CID 155744507
5-amino-N-[4-(dimethylamino)butan-2-yl]hexanamide
CID 82851936
3-[methyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]propanoic acid
CID 60986904
N-(6-methylheptan-2-yl)butanamide
CID 60644759
4-(methylamino)-N,N-bis(3-methylbutyl)butanamide;hydrochloride
CID 119672594
CID 156874754
CID 156874754
N-(1-hydroxypropan-2-yl)-18-methylnonadecanamide
CID 18431763
N-(4-ethylsulfanylbutan-2-yl)-4-(methylamino)butanamide;hydrochloride
CID 119791046
N-dodecan-2-yl-3-[2-(methylamino)ethylamino]propanamide
CID 89162924
N-[1-(dimethylamino)propan-2-yl]-4-(propan-2-ylamino)butanamide
CID 82939084
N-[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-(methylamino)hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-N-(2-oxopropyl)-3-phenylpropanamide
CID 118409522

Frequently Asked Questions

What is the IUPAC name of CID 161367827?
The IUPAC name of CID 161367827 (CID 161367827) is not available.
What is the SMILES notation for CID 161367827?
The canonical SMILES for CID 161367827 is [B]=NCC(=O)N(CCNC)CC(=O)NC(C)CCCC(=O)NC(C)CN(CC(C)=O)C(=O)CN=[B].
What is the InChIKey of CID 161367827?
The InChIKey is BIGXATCEJFONRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37B2N7O5/c1-15(27-19(33)14-29(9-8-24-4)20(34)10-25-22)6-5-7-18(32)28-16(2)12-30(13-17(3)31)21(35)11-26-23/h15-16,24H,5-14H2,1-4H3,(H,27,33)(H,28,32).
What are the key properties of CID 161367827?
CID 161367827 has a molecular weight of 489.20 g/mol, XLogP of -1.66, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161367827 is sourced from PubChem (CID 161367827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).