[4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid

C21H35BN6O6 — CID 15295712

IUPAC[4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
InChIInChI=1S/C21H35BN6O6/c1-21(2,3)34-20(31)27-15(12-14-8-5-4-6-9-14)18(30)26-13-17(29)28-16(22(32)33)10-7-11-25-19(23)24/h4-6,8-9,15-16,32-33H,7,10-13H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)(H4,23,24,25)/t15-,16?/m1/s1
InChIKeyLVJFWIWJZGNUGU-AAFJCEBUSA-N
MW478.36 g/mol
LogP-1.21
Rot. Bonds12

About [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid

[4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid (PubChem CID 15295712) has the molecular formula C21H35BN6O6 and a molecular weight of 478.36 g/mol. Its IUPAC name is [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid
PubChem CID15295712
Molecular FormulaC21H35BN6O6
Molecular Weight478.36 g/mol
Exact Mass478.27
IUPAC Name[4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
InChIInChI=1S/C21H35BN6O6/c1-21(2,3)34-20(31)27-15(12-14-8-5-4-6-9-14)18(30)26-13-17(29)28-16(22(32)33)10-7-11-25-19(23)24/h4-6,8-9,15-16,32-33H,7,10-13H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)(H4,23,24,25)/t15-,16?/m1/s1
InChIKeyLVJFWIWJZGNUGU-AAFJCEBUSA-N
XLogP-1.21
TPSA201.39 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 5-1.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Dup 714
CID 122296
AC-(D)Phe-pro-borolys-OH
CID 5288064
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
PD 157672
CID 5311350
tert-butyloxy carbonyl-D-Phe-pro-Arg-H
CID 6917805
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
N-acetyl-D-phenylalanyl-N-[(1R)-1-borono-4-carbamimidamidobutyl]-L-prolinamide hydrochloride
CID 46878203
tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58336634
(3S,6S,9S,12S)-3-benzyl-6,9,12-tri-sec-butyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone
CID 44572036
H-Arg-Arg-Leu-Ile-Phe-NH(2)
CID 447671
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-fluorophenyl)ethyl]carbamate
CID 11493500
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamate
CID 11537070

Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid?
The IUPAC name of [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid (CID 15295712) is [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid?
The canonical SMILES for [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O.
What is the InChIKey of [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid?
The InChIKey is LVJFWIWJZGNUGU-AAFJCEBUSA-N. The full InChI is InChI=1S/C21H35BN6O6/c1-21(2,3)34-20(31)27-15(12-14-8-5-4-6-9-14)18(30)26-13-17(29)28-16(22(32)33)10-7-11-25-19(23)24/h4-6,8-9,15-16,32-33H,7,10-13H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)(H4,23,24,25)/t15-,16?/m1/s1.
What are the key properties of [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid?
[4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid has a molecular weight of 478.36 g/mol, XLogP of -1.21, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylideneamino)-1-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 15295712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).