CID 89011011

C24H29BN4O5 — CID 89011011

IUPAC—
SMILES[B]c1ccc(C(=O)CNC(=O)[C@H](CNc2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)C)cc1
InChIInChI=1S/C24H29BN4O5/c1-15(2)21(29-24(33)34-3)23(32)28-19(13-26-18-7-5-4-6-8-18)22(31)27-14-20(30)16-9-11-17(25)12-10-16/h4-12,15,19,21,26H,13-14H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)/t19-,21-/m0/s1
InChIKeyRWHCKNMXDKWOPL-FPOVZHCZSA-N
MW464.33 g/mol
LogP0.76
Rot. Bonds11

About CID 89011011

CID 89011011 (PubChem CID 89011011) has the molecular formula C24H29BN4O5 and a molecular weight of 464.33 g/mol.

Molecular Properties

Compound NameCID 89011011
PubChem CID89011011
Molecular FormulaC24H29BN4O5
Molecular Weight464.33 g/mol
Exact Mass464.22
IUPAC Name—
SMILES[B]c1ccc(C(=O)CNC(=O)[C@H](CNc2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)C)cc1
InChIInChI=1S/C24H29BN4O5/c1-15(2)21(29-24(33)34-3)23(32)28-19(13-26-18-7-5-4-6-8-18)22(31)27-14-20(30)16-9-11-17(25)12-10-16/h4-12,15,19,21,26H,13-14H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)/t19-,21-/m0/s1
InChIKeyRWHCKNMXDKWOPL-FPOVZHCZSA-N
XLogP0.76
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-oxopropyl]carbamate
CID 70831107
methyl N-[(2S)-1-[[(2R)-1-[[2-(4-bromophenyl)-2-oxoethyl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89010690
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90419450
methyl 2-[[(R)-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-phenylmethyl]carbamoylamino]acetate
CID 132545120
methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 164938680
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 176887544
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284
3-anilino-2-methyl-1-phenylpropan-1-one
CID 13467340
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid
CID 53462297

Frequently Asked Questions

What is the IUPAC name of CID 89011011?
The IUPAC name of CID 89011011 (CID 89011011) is not available.
What is the SMILES notation for CID 89011011?
The canonical SMILES for CID 89011011 is [B]c1ccc(C(=O)CNC(=O)[C@H](CNc2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)C)cc1.
What is the InChIKey of CID 89011011?
The InChIKey is RWHCKNMXDKWOPL-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H29BN4O5/c1-15(2)21(29-24(33)34-3)23(32)28-19(13-26-18-7-5-4-6-8-18)22(31)27-14-20(30)16-9-11-17(25)12-10-16/h4-12,15,19,21,26H,13-14H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)/t19-,21-/m0/s1.
What are the key properties of CID 89011011?
CID 89011011 has a molecular weight of 464.33 g/mol, XLogP of 0.76, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89011011 is sourced from PubChem (CID 89011011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).