(2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide

C31H47BrN6O3 — CID 71193944

IUPAC(2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=O)C(N)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](N)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C31H47BrN6O3/c1-29(2,3)24(33)26(39)37-38(20-22-13-15-23(32)16-14-22)18-17-31(34,19-21-11-9-8-10-12-21)28(41)36-25(27(40)35-7)30(4,5)6/h8-16,24-25H,17-20,33-34H2,1-7H3,(H,35,40)(H,36,41)(H,37,39)/t24-,25-,31?/m1/s1
InChIKeyJHGNSPRMGONUAN-FSLAYEISSA-N
MW631.66 g/mol
LogP3.26
Rot. Bonds12

About (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide

(2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide (PubChem CID 71193944) has the molecular formula C31H47BrN6O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide
PubChem CID71193944
Molecular FormulaC31H47BrN6O3
Molecular Weight631.66 g/mol
Exact Mass630.29
IUPAC Name(2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=O)C(N)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](N)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C31H47BrN6O3/c1-29(2,3)24(33)26(39)37-38(20-22-13-15-23(32)16-14-22)18-17-31(34,19-21-11-9-8-10-12-21)28(41)36-25(27(40)35-7)30(4,5)6/h8-16,24-25H,17-20,33-34H2,1-7H3,(H,35,40)(H,36,41)(H,37,39)/t24-,25-,31?/m1/s1
InChIKeyJHGNSPRMGONUAN-FSLAYEISSA-N
XLogP3.26
TPSA142.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.66
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[2-[(2S)-2-benzyl-3-(benzylamino)-2-hydroxy-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11844823
[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68686494
methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-4-[(4-ethenylphenyl)methyl]-4-hydroxy-5-oxopentyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 72735976
(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835665
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
methyl N-[(2S)-1-[2-[(3S)-3-benzyl-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 44818265
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
2-amino-N-[4-(4-bromophenyl)butan-2-yl]-2-phenylpropanamide;hydrochloride
CID 120590156
(2R)-2-amino-N-[2-(4-bromophenyl)propan-2-yl]-3,3-dimethylbutanamide
CID 103928581
2-amino-N,3,3-trimethylbutanamide;hydrochloride
CID 22129480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide (CID 71193944) is (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide is CNC(=O)[C@@H](NC(=O)C(N)(CCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](N)C(C)(C)C)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide?
The InChIKey is JHGNSPRMGONUAN-FSLAYEISSA-N. The full InChI is InChI=1S/C31H47BrN6O3/c1-29(2,3)24(33)26(39)37-38(20-22-13-15-23(32)16-14-22)18-17-31(34,19-21-11-9-8-10-12-21)28(41)36-25(27(40)35-7)30(4,5)6/h8-16,24-25H,17-20,33-34H2,1-7H3,(H,35,40)(H,36,41)(H,37,39)/t24-,25-,31?/m1/s1.
What are the key properties of (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide?
(2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide has a molecular weight of 631.66 g/mol, XLogP of 3.26, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-bromophenyl)methyl]amino]-2-benzylbutanoyl]amino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 71193944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).