N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide

C23H30N2O5 — CID 5288649

IUPACN-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)Cc1ccc(O)cc1
InChIInChI=1S/C23H30N2O5/c1-15(2)11-22(29)25-21(13-17-5-9-20(28)10-6-17)23(30)24-18(14-26)12-16-3-7-19(27)8-4-16/h3-10,15,18,21,26-28H,11-14H2,1-2H3,(H,24,30)(H,25,29)/t18-,21-/m0/s1
InChIKeyQKYVRZFMQOTQAJ-RXVVDRJESA-N
MW414.50 g/mol
LogP1.89
Rot. Bonds10

About N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide

N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 5288649) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID5288649
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC NameN-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)Cc1ccc(O)cc1
InChIInChI=1S/C23H30N2O5/c1-15(2)11-22(29)25-21(13-17-5-9-20(28)10-6-17)23(30)24-18(14-26)12-16-3-7-19(27)8-4-16/h3-10,15,18,21,26-28H,11-14H2,1-2H3,(H,24,30)(H,25,29)/t18-,21-/m0/s1
InChIKeyQKYVRZFMQOTQAJ-RXVVDRJESA-N
XLogP1.89
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-Acetyl-L-tyrosine
CID 68310
Leu-Enkephalin
CID 461776
Dpdpe
CID 104787
Metenkefalin
CID 443363
Endomorphin 2
CID 5311081
Cyclo(L-Pro-L-Tyr)
CID 119404
Morphiceptin
CID 119303
Glycyl-L-tyrosine
CID 92829
L-Alanyl-L-tyrosine
CID 92946
Enkephalin, Ser(2), Leu(5), Thr(6)-
CID 107847
L 709049
CID 5311139
Damgo
CID 5462471

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide (CID 5288649) is N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide is CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)Cc1ccc(O)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is QKYVRZFMQOTQAJ-RXVVDRJESA-N. The full InChI is InChI=1S/C23H30N2O5/c1-15(2)11-22(29)25-21(13-17-5-9-20(28)10-6-17)23(30)24-18(14-26)12-16-3-7-19(27)8-4-16/h3-10,15,18,21,26-28H,11-14H2,1-2H3,(H,24,30)(H,25,29)/t18-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide?
N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 414.50 g/mol, XLogP of 1.89, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 5288649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).