(2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide

C32H40Br2N6O5 — CID 57385506

IUPAC(2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide
SMILESBr.Br.NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C32H38N6O5.2BrH/c33-23-18-28(38(19-23)32(43)25(34)15-22-11-13-24(39)14-12-22)31(42)37-27(17-21-9-5-2-6-10-21)30(41)36-26(29(35)40)16-20-7-3-1-4-8-20;;/h1-14,23,25-28,39H,15-19,33-34H2,(H2,35,40)(H,36,41)(H,37,42);2*1H/t23-,25-,26-,27-,28-;;/m0../s1
InChIKeyWZGCVOAJSCSANF-PEAJHHPLSA-N
MW748.52 g/mol
LogP1.29
Rot. Bonds12

About (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide

(2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide (PubChem CID 57385506) has the molecular formula C32H40Br2N6O5 and a molecular weight of 748.52 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide
PubChem CID57385506
Molecular FormulaC32H40Br2N6O5
Molecular Weight748.52 g/mol
Exact Mass746.14
IUPAC Name(2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide
SMILESBr.Br.NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C32H38N6O5.2BrH/c33-23-18-28(38(19-23)32(43)25(34)15-22-11-13-24(39)14-12-22)31(42)37-27(17-21-9-5-2-6-10-21)30(41)36-26(29(35)40)16-20-7-3-1-4-8-20;;/h1-14,23,25-28,39H,15-19,33-34H2,(H2,35,40)(H,36,41)(H,37,42);2*1H/t23-,25-,26-,27-,28-;;/m0../s1
InChIKeyWZGCVOAJSCSANF-PEAJHHPLSA-N
XLogP1.29
TPSA193.87 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.52
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide with MolForge

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10604723
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 102454182
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 16736704
(2R)-2-[[(2R)-2-[[(3R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129365054
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 75023387
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 169439762
(2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71505740
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
(2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 10395682
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503
trans-(1S,2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 24906157

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide?
The IUPAC name of (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide (CID 57385506) is (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide.
What is the SMILES notation for (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide?
The canonical SMILES for (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide is Br.Br.NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide?
The InChIKey is WZGCVOAJSCSANF-PEAJHHPLSA-N. The full InChI is InChI=1S/C32H38N6O5.2BrH/c33-23-18-28(38(19-23)32(43)25(34)15-22-11-13-24(39)14-12-22)31(42)37-27(17-21-9-5-2-6-10-21)30(41)36-26(29(35)40)16-20-7-3-1-4-8-20;;/h1-14,23,25-28,39H,15-19,33-34H2,(H2,35,40)(H,36,41)(H,37,42);2*1H/t23-,25-,26-,27-,28-;;/m0../s1.
What are the key properties of (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide?
(2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide has a molecular weight of 748.52 g/mol, XLogP of 1.29, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrobromide is sourced from PubChem (CID 57385506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).