CID 174022503

C20H30BN5O5 — CID 174022503

IUPAC—
SMILES[B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC)C(C)C)cc1
InChIInChI=1S/C20H30BN5O5/c1-12(2)16(23-3)18(28)26-15(5-4-10-24-20(22)30)17(27)25-14-8-6-13(7-9-14)11-31-19(21)29/h6-9,12,15-16,23H,4-5,10-11H2,1-3H3,(H,25,27)(H,26,28)(H3,22,24,30)/t15-,16?/m0/s1
InChIKeyDCOQMMKUMUYUQI-VYRBHSGPSA-N
MW431.30 g/mol
LogP0.61
Rot. Bonds12

About CID 174022503

CID 174022503 (PubChem CID 174022503) has the molecular formula C20H30BN5O5 and a molecular weight of 431.30 g/mol.

Molecular Properties

Compound NameCID 174022503
PubChem CID174022503
Molecular FormulaC20H30BN5O5
Molecular Weight431.30 g/mol
Exact Mass431.23
IUPAC Name—
SMILES[B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC)C(C)C)cc1
InChIInChI=1S/C20H30BN5O5/c1-12(2)16(23-3)18(28)26-15(5-4-10-24-20(22)30)17(27)25-14-8-6-13(7-9-14)11-31-19(21)29/h6-9,12,15-16,23H,4-5,10-11H2,1-3H3,(H,25,27)(H,26,28)(H3,22,24,30)/t15-,16?/m0/s1
InChIKeyDCOQMMKUMUYUQI-VYRBHSGPSA-N
XLogP0.61
TPSA151.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
CID 174100537
CID 174100537
[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
CID 130458016
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate
CID 87431525
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614

Frequently Asked Questions

What is the IUPAC name of CID 174022503?
The IUPAC name of CID 174022503 (CID 174022503) is not available.
What is the SMILES notation for CID 174022503?
The canonical SMILES for CID 174022503 is [B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC)C(C)C)cc1.
What is the InChIKey of CID 174022503?
The InChIKey is DCOQMMKUMUYUQI-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H30BN5O5/c1-12(2)16(23-3)18(28)26-15(5-4-10-24-20(22)30)17(27)25-14-8-6-13(7-9-14)11-31-19(21)29/h6-9,12,15-16,23H,4-5,10-11H2,1-3H3,(H,25,27)(H,26,28)(H3,22,24,30)/t15-,16?/m0/s1.
What are the key properties of CID 174022503?
CID 174022503 has a molecular weight of 431.30 g/mol, XLogP of 0.61, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174022503 is sourced from PubChem (CID 174022503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).