(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride

C25H41BClN5O3 — CID 71562604

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride
SMILESCC1(C)[C@H]2C[C@@H]3OB([C@@H](CNC(=O)[C@@H](N)CCCN=C(N)N)Cc4ccccc4)O[C@]3(C)[C@@H]1C2.Cl
InChIInChI=1S/C25H40BN5O3.ClH/c1-24(2)17-13-20(24)25(3)21(14-17)33-26(34-25)18(12-16-8-5-4-6-9-16)15-31-22(32)19(27)10-7-11-30-23(28)29;/h4-6,8-9,17-21H,7,10-15,27H2,1-3H3,(H,31,32)(H4,28,29,30);1H/t17-,18-,19+,20-,21+,25-;/m1./s1
InChIKeyKDXDOQRHOXYPJJ-OPIZLBHZSA-N
MW505.90 g/mol
LogP2.25
Rot. Bonds10

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride (PubChem CID 71562604) has the molecular formula C25H41BClN5O3 and a molecular weight of 505.90 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride
PubChem CID71562604
Molecular FormulaC25H41BClN5O3
Molecular Weight505.90 g/mol
Exact Mass505.30
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride
SMILESCC1(C)[C@H]2C[C@@H]3OB([C@@H](CNC(=O)[C@@H](N)CCCN=C(N)N)Cc4ccccc4)O[C@]3(C)[C@@H]1C2.Cl
InChIInChI=1S/C25H40BN5O3.ClH/c1-24(2)17-13-20(24)25(3)21(14-17)33-26(34-25)18(12-16-8-5-4-6-9-16)15-31-22(32)19(27)10-7-11-30-23(28)29;/h4-6,8-9,17-21H,7,10-15,27H2,1-3H3,(H,31,32)(H4,28,29,30);1H/t17-,18-,19+,20-,21+,25-;/m1./s1
InChIKeyKDXDOQRHOXYPJJ-OPIZLBHZSA-N
XLogP2.25
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.90
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride with MolForge

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Related Compounds

2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide
CID 163954983
(2S)-2,6-diamino-N-[(2R)-4-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]hexanamide
CID 71562500
[(2S)-1-oxo-3-phenyl-1-[[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]propan-2-yl]azanium chloride
CID 86576319
[(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride
CID 86576323
(2S)-2-amino-3-phenyl-N-[(2R)-2-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 71562983
(2S)-2,6-diamino-N-[2-(2-methyl-3,5-dioxa-4-boratricyclo[5.1.1.02,6]nonan-4-yl)-3-phenylpropyl]hexanamide chloride
CID 71566737
[(2S)-6-amino-1-oxo-1-[[4-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]hexan-2-yl]azanium chloride
CID 86576285
(2S)-2,6-diamino-N-[(2R)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]hexanamide;hydrochloride
CID 71562491
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[(1R)-4-(diaminomethylideneamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pyrrolidine-2-carboxamide
CID 10077208
(2R,3S,6S)-6-amino-3-methyl-1-phenyl-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-5-one
CID 146690208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride (CID 71562604) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride is CC1(C)[C@H]2C[C@@H]3OB([C@@H](CNC(=O)[C@@H](N)CCCN=C(N)N)Cc4ccccc4)O[C@]3(C)[C@@H]1C2.Cl.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride?
The InChIKey is KDXDOQRHOXYPJJ-OPIZLBHZSA-N. The full InChI is InChI=1S/C25H40BN5O3.ClH/c1-24(2)17-13-20(24)25(3)21(14-17)33-26(34-25)18(12-16-8-5-4-6-9-16)15-31-22(32)19(27)10-7-11-30-23(28)29;/h4-6,8-9,17-21H,7,10-15,27H2,1-3H3,(H,31,32)(H4,28,29,30);1H/t17-,18-,19+,20-,21+,25-;/m1./s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride has a molecular weight of 505.90 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride is sourced from PubChem (CID 71562604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).