2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene

C33H48N4O5 — CID 170598329

IUPAC2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene
SMILESC=C(C)[C@H](CCCN)NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)CN.C=C/C=C(\C)c1ccccc1.CC
InChIInChI=1S/C20H30N4O5.C11H12.C2H6/c1-13(2)16(4-3-9-21)24-20(28)17(23-18(25)11-22)10-14-5-7-15(8-6-14)29-12-19(26)27;1-3-7-10(2)11-8-5-4-6-9-11;1-2/h5-8,16-17H,1,3-4,9-12,21-22H2,2H3,(H,23,25)(H,24,28)(H,26,27);3-9H,1H2,2H3;1-2H3/b;10-7+;/t16-,17-;;/m0../s1
InChIKeyNXKYUCISSQZCEV-BPRHLBPBSA-N
MW580.77 g/mol
LogP4.24
Rot. Bonds15

About 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene

2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene (PubChem CID 170598329) has the molecular formula C33H48N4O5 and a molecular weight of 580.77 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene
PubChem CID170598329
Molecular FormulaC33H48N4O5
Molecular Weight580.77 g/mol
Exact Mass580.36
IUPAC Name2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene
SMILESC=C(C)[C@H](CCCN)NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)CN.C=C/C=C(\C)c1ccccc1.CC
InChIInChI=1S/C20H30N4O5.C11H12.C2H6/c1-13(2)16(4-3-9-21)24-20(28)17(23-18(25)11-22)10-14-5-7-15(8-6-14)29-12-19(26)27;1-3-7-10(2)11-8-5-4-6-9-11;1-2/h5-8,16-17H,1,3-4,9-12,21-22H2,2H3,(H,23,25)(H,24,28)(H,26,27);3-9H,1H2,2H3;1-2H3/b;10-7+;/t16-,17-;;/m0../s1
InChIKeyNXKYUCISSQZCEV-BPRHLBPBSA-N
XLogP4.24
TPSA156.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.77
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene with MolForge

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Related Compounds

2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid
CID 170422531
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride
CID 68625164
2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid
CID 170185772
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18489432
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983521
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18487770
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18492056
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18492063
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide
CID 122461254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene?
The IUPAC name of 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene (CID 170598329) is 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene.
What is the SMILES notation for 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene?
The canonical SMILES for 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene is C=C(C)[C@H](CCCN)NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)CN.C=C/C=C(\C)c1ccccc1.CC.
What is the InChIKey of 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene?
The InChIKey is NXKYUCISSQZCEV-BPRHLBPBSA-N. The full InChI is InChI=1S/C20H30N4O5.C11H12.C2H6/c1-13(2)16(4-3-9-21)24-20(28)17(23-18(25)11-22)10-14-5-7-15(8-6-14)29-12-19(26)27;1-3-7-10(2)11-8-5-4-6-9-11;1-2/h5-8,16-17H,1,3-4,9-12,21-22H2,2H3,(H,23,25)(H,24,28)(H,26,27);3-9H,1H2,2H3;1-2H3/b;10-7+;/t16-,17-;;/m0../s1.
What are the key properties of 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene?
2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene has a molecular weight of 580.77 g/mol, XLogP of 4.24, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(2-aminoacetyl)amino]-3-[[(3S)-6-amino-2-methylhex-1-en-3-yl]amino]-3-oxopropyl]phenoxy]acetic acid;ethane;[(2E)-penta-2,4-dien-2-yl]benzene is sourced from PubChem (CID 170598329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).