(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

C31H47BN6O5 — CID 10077208

IUPAC(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
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H47BN6O5/c1-19(39)36-22(16-20-10-6-5-7-11-20)28(41)38-15-9-12-23(38)27(40)37-26(13-8-14-35-29(33)34)32-42-25-18-21-17-24(30(21,2)3)31(25,4)43-32/h5-7,10-11,21-26H,8-9,12-18H2,1-4H3,(H,36,39)(H,37,40)(H4,33,34,35)/t21-,22+,23-,24-,25+,26-,31-/m0/s1
InChIKeyAMXOBGJTUGSCDP-PATBGVDCSA-N
MW594.57 g/mol
LogP1.53
Rot. Bonds11

About (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

(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 (PubChem CID 10077208) has the molecular formula C31H47BN6O5 and a molecular weight of 594.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10077208
Molecular FormulaC31H47BN6O5
Molecular Weight594.57 g/mol
Exact Mass594.37
IUPAC Name(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
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H47BN6O5/c1-19(39)36-22(16-20-10-6-5-7-11-20)28(41)38-15-9-12-23(38)27(40)37-26(13-8-14-35-29(33)34)32-42-25-18-21-17-24(30(21,2)3)31(25,4)43-32/h5-7,10-11,21-26H,8-9,12-18H2,1-4H3,(H,36,39)(H,37,40)(H4,33,34,35)/t21-,22+,23-,24-,25+,26-,31-/m0/s1
InChIKeyAMXOBGJTUGSCDP-PATBGVDCSA-N
XLogP1.53
TPSA161.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 51.53
H-Bond Donors ≤ 54
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-methoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131875311
benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propylcarbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 10031739
benzyl N-[(2S)-1-[(2S)-2-[[5-hydrazinyl-5-sulfanylidene-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrobromide
CID 73355715
benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 10327922
benzyl N-[(2S)-1-[(2S)-2-[[(1R)-5-formamido-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate
CID 101064587
(2S)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 5288787
[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315657
[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315656
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(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
4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid
CID 139917442
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (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?
The InChIKey is AMXOBGJTUGSCDP-PATBGVDCSA-N. The full InChI is InChI=1S/C31H47BN6O5/c1-19(39)36-22(16-20-10-6-5-7-11-20)28(41)38-15-9-12-23(38)27(40)37-26(13-8-14-35-29(33)34)32-42-25-18-21-17-24(30(21,2)3)31(25,4)43-32/h5-7,10-11,21-26H,8-9,12-18H2,1-4H3,(H,36,39)(H,37,40)(H4,33,34,35)/t21-,22+,23-,24-,25+,26-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.57 g/mol, XLogP of 1.53, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10077208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).