(2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide

C33H37N5O5 — CID 24755139

IUPAC(2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@]2(CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C33H37N5O5/c34-27(17-23-11-13-26(39)14-12-23)31(42)38-16-6-15-33(38)19-24-9-4-5-10-25(24)20-37(32(33)43)21-29(40)36-28(30(35)41)18-22-7-2-1-3-8-22/h1-5,7-14,27-28,39H,6,15-21,34H2,(H2,35,41)(H,36,40)/t27-,28-,33+/m0/s1
InChIKeyXXSVWIUHNDWFND-NTBNWUQQSA-N
MW583.69 g/mol
LogP1.42
Rot. Bonds9

About (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide

(2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide (PubChem CID 24755139) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide
PubChem CID24755139
Molecular FormulaC33H37N5O5
Molecular Weight583.69 g/mol
Exact Mass583.28
IUPAC Name(2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@]2(CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C33H37N5O5/c34-27(17-23-11-13-26(39)14-12-23)31(42)38-16-6-15-33(38)19-24-9-4-5-10-25(24)20-37(32(33)43)21-29(40)36-28(30(35)41)18-22-7-2-1-3-8-22/h1-5,7-14,27-28,39H,6,15-21,34H2,(H2,35,41)(H,36,40)/t27-,28-,33+/m0/s1
InChIKeyXXSVWIUHNDWFND-NTBNWUQQSA-N
XLogP1.42
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

Endomorphin 2
CID 5311081
Morphiceptin
CID 119303
Bibp 3226
CID 5311023
Dermorphin
CID 5485199
Tyrosyl-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-phenylalanyl-phenylalanine
CID 644210
TIPPpsi
CID 5311481
H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
Dmt-Pro-Mmp-Phe-NH2
CID 16737287
Paratoulene Phosphate
CID 447518
Cordyheptapeptide A
CID 11542476
Bibp-3435
CID 9869458
Dmt-Pro-Phe-Phe-NH2
CID 10077295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide (CID 24755139) is (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@]2(CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is XXSVWIUHNDWFND-NTBNWUQQSA-N. The full InChI is InChI=1S/C33H37N5O5/c34-27(17-23-11-13-26(39)14-12-23)31(42)38-16-6-15-33(38)19-24-9-4-5-10-25(24)20-37(32(33)43)21-29(40)36-28(30(35)41)18-22-7-2-1-3-8-22/h1-5,7-14,27-28,39H,6,15-21,34H2,(H2,35,41)(H,36,40)/t27-,28-,33+/m0/s1.
What are the key properties of (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide?
(2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 583.69 g/mol, XLogP of 1.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4R)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 24755139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).