(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C33H39N5O5 — CID 45487602

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C33H39N5O5/c1-22(30(40)35-21-25-11-6-3-7-12-25)36-31(41)28(20-23-9-4-2-5-10-23)37-32(42)29-13-8-18-38(29)33(43)27(34)19-24-14-16-26(39)17-15-24/h2-7,9-12,14-17,22,27-29,39H,8,13,18-21,34H2,1H3,(H,35,40)(H,36,41)(H,37,42)/t22-,27-,28-,29-/m0/s1
InChIKeyFFJZWXQQTXSXFM-OCDVNBFTSA-N
MW585.71 g/mol
LogP1.80
Rot. Bonds12

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

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 45487602) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID45487602
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C33H39N5O5/c1-22(30(40)35-21-25-11-6-3-7-12-25)36-31(41)28(20-23-9-4-2-5-10-23)37-32(42)29-13-8-18-38(29)33(43)27(34)19-24-14-16-26(39)17-15-24/h2-7,9-12,14-17,22,27-29,39H,8,13,18-21,34H2,1H3,(H,35,40)(H,36,41)(H,37,42)/t22-,27-,28-,29-/m0/s1
InChIKeyFFJZWXQQTXSXFM-OCDVNBFTSA-N
XLogP1.80
TPSA153.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

Leu-Enkephalin
CID 461776
Lypressin
CID 644076
Dpdpe
CID 104787
Terlipressin
CID 72081
Cyclo(L-Pro-L-Tyr)
CID 119404
Endomorphin 2
CID 5311081
Damgo
CID 5462471
Ornipressin
CID 14257660
Bibp 3226
CID 5311023
Morphiceptin
CID 119303
Dynorphin (1-13)
CID 25075996
Dermorphin
CID 5485199

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 45487602) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FFJZWXQQTXSXFM-OCDVNBFTSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-22(30(40)35-21-25-11-6-3-7-12-25)36-31(41)28(20-23-9-4-2-5-10-23)37-32(42)29-13-8-18-38(29)33(43)27(34)19-24-14-16-26(39)17-15-24/h2-7,9-12,14-17,22,27-29,39H,8,13,18-21,34H2,1H3,(H,35,40)(H,36,41)(H,37,42)/t22-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 1.80, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45487602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).