[4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

C30H53BN4O14P2 — CID 72546051

IUPAC[4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1)B(O)O
InChIInChI=1S/C30H53BN4O14P2/c1-18(2)14-23(28(38)35-25(31(41)42)16-20(5)6)33-27(37)24(15-19(3)4)34-29(39)49-17-21-8-10-22(11-9-21)26(36)32-13-7-12-30(40,50(43,44)45)51(46,47)48/h8-11,18-20,23-25,40-42H,7,12-17H2,1-6H3,(H,32,36)(H,33,37)(H,34,39)(H,35,38)(H2,43,44,45)(H2,46,47,48)/t23-,24-,25-/m0/s1
InChIKeyMROKZPOVXOAKMW-SDHOMARFSA-N
MW766.53 g/mol
LogP0.91
Rot. Bonds21

About [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

[4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 72546051) has the molecular formula C30H53BN4O14P2 and a molecular weight of 766.53 g/mol. Its IUPAC name is [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
PubChem CID72546051
Molecular FormulaC30H53BN4O14P2
Molecular Weight766.53 g/mol
Exact Mass766.31
IUPAC Name[4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1)B(O)O
InChIInChI=1S/C30H53BN4O14P2/c1-18(2)14-23(28(38)35-25(31(41)42)16-20(5)6)33-27(37)24(15-19(3)4)34-29(39)49-17-21-8-10-22(11-9-21)26(36)32-13-7-12-30(40,50(43,44)45)51(46,47)48/h8-11,18-20,23-25,40-42H,7,12-17H2,1-6H3,(H,32,36)(H,33,37)(H,34,39)(H,35,38)(H2,43,44,45)(H2,46,47,48)/t23-,24-,25-/m0/s1
InChIKeyMROKZPOVXOAKMW-SDHOMARFSA-N
XLogP0.91
TPSA301.38 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.53
LogP ≤ 50.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid with MolForge

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Related Compounds

[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 158525934
[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
CID 58657712
[(1R)-3-methyl-1-[[(2R,5S)-7-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]butyl]boronic acid
CID 58546551
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 72546051) is [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1)B(O)O.
What is the InChIKey of [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The InChIKey is MROKZPOVXOAKMW-SDHOMARFSA-N. The full InChI is InChI=1S/C30H53BN4O14P2/c1-18(2)14-23(28(38)35-25(31(41)42)16-20(5)6)33-27(37)24(15-19(3)4)34-29(39)49-17-21-8-10-22(11-9-21)26(36)32-13-7-12-30(40,50(43,44)45)51(46,47)48/h8-11,18-20,23-25,40-42H,7,12-17H2,1-6H3,(H,32,36)(H,33,37)(H,34,39)(H,35,38)(H2,43,44,45)(H2,46,47,48)/t23-,24-,25-/m0/s1.
What are the key properties of [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?
[4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 766.53 g/mol, XLogP of 0.91, 21 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(2S)-1-[[(2S)-1-[[(1R)-1-borono-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 72546051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).