CID 89390063

C27H38BN3O5 — CID 89390063

IUPAC—
SMILES[B]C(=O)N[C@H](Cc1ccc(OCCCC)cc1)[C@H](O)CN(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H38BN3O5/c1-5-6-16-35-22-14-12-20(13-15-22)17-23(29-25(28)33)24(32)19-31(18-21-10-8-7-9-11-21)30-26(34)36-27(2,3)4/h7-15,23-24,32H,5-6,16-19H2,1-4H3,(H,29,33)(H,30,34)/t23-,24-/m1/s1
InChIKeyGARXFIGOCHOUMK-DNQXCXABSA-N
MW495.43 g/mol
LogP3.96
Rot. Bonds13

About CID 89390063

CID 89390063 (PubChem CID 89390063) has the molecular formula C27H38BN3O5 and a molecular weight of 495.43 g/mol.

Molecular Properties

Compound NameCID 89390063
PubChem CID89390063
Molecular FormulaC27H38BN3O5
Molecular Weight495.43 g/mol
Exact Mass495.29
IUPAC Name—
SMILES[B]C(=O)N[C@H](Cc1ccc(OCCCC)cc1)[C@H](O)CN(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H38BN3O5/c1-5-6-16-35-22-14-12-20(13-15-22)17-23(29-25(28)33)24(32)19-31(18-21-10-8-7-9-11-21)30-26(34)36-27(2,3)4/h7-15,23-24,32H,5-6,16-19H2,1-4H3,(H,29,33)(H,30,34)/t23-,24-/m1/s1
InChIKeyGARXFIGOCHOUMK-DNQXCXABSA-N
XLogP3.96
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate
CID 10840771
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
CID 22940485
methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70950893
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859
tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 144517102
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 10841739
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
2-trimethylsilylethyl N-[(2R,3S)-2-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 10700238
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
CID 57249133
3-[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]propanoic acid
CID 5327442
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391

Frequently Asked Questions

What is the IUPAC name of CID 89390063?
The IUPAC name of CID 89390063 (CID 89390063) is not available.
What is the SMILES notation for CID 89390063?
The canonical SMILES for CID 89390063 is [B]C(=O)N[C@H](Cc1ccc(OCCCC)cc1)[C@H](O)CN(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of CID 89390063?
The InChIKey is GARXFIGOCHOUMK-DNQXCXABSA-N. The full InChI is InChI=1S/C27H38BN3O5/c1-5-6-16-35-22-14-12-20(13-15-22)17-23(29-25(28)33)24(32)19-31(18-21-10-8-7-9-11-21)30-26(34)36-27(2,3)4/h7-15,23-24,32H,5-6,16-19H2,1-4H3,(H,29,33)(H,30,34)/t23-,24-/m1/s1.
What are the key properties of CID 89390063?
CID 89390063 has a molecular weight of 495.43 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89390063 is sourced from PubChem (CID 89390063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).