(2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide

C30H33N5O5 — CID 24755140

IUPAC(2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C30H33N5O5/c31-24(14-20-10-12-23(36)13-11-20)29(39)34-26-16-21-8-4-5-9-22(21)17-35(30(26)40)18-27(37)33-25(28(32)38)15-19-6-2-1-3-7-19/h1-13,24-26,36H,14-18,31H2,(H2,32,38)(H,33,37)(H,34,39)/t24-,25-,26+/m0/s1
InChIKeyXIRBKSHTAOQLGM-KKUQBAQOSA-N
MW543.62 g/mol
LogP0.54
Rot. Bonds10

About (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 24755140) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID24755140
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Name(2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C30H33N5O5/c31-24(14-20-10-12-23(36)13-11-20)29(39)34-26-16-21-8-4-5-9-22(21)17-35(30(26)40)18-27(37)33-25(28(32)38)15-19-6-2-1-3-7-19/h1-13,24-26,36H,14-18,31H2,(H2,32,38)(H,33,37)(H,34,39)/t24-,25-,26+/m0/s1
InChIKeyXIRBKSHTAOQLGM-KKUQBAQOSA-N
XLogP0.54
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

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Tyrosyl-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-phenylalanyl-phenylalanine
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(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
CID 11267350
Tyrosyl-arginyl-phenylalanyl-lysinamide
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CID 6917707
benzylcarbonyl-Tyr-Val-DL-Tyr-al
CID 44390976
TIPPpsi
CID 5311481
Tyrosyl alanyl-glycyl-phenylalaninamide
CID 5490373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide (CID 24755140) is (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is XIRBKSHTAOQLGM-KKUQBAQOSA-N. The full InChI is InChI=1S/C30H33N5O5/c31-24(14-20-10-12-23(36)13-11-20)29(39)34-26-16-21-8-4-5-9-22(21)17-35(30(26)40)18-27(37)33-25(28(32)38)15-19-6-2-1-3-7-19/h1-13,24-26,36H,14-18,31H2,(H2,32,38)(H,33,37)(H,34,39)/t24-,25-,26+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 543.62 g/mol, XLogP of 0.54, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 24755140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).