[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

C24H34N4O4 — CID 144915173

IUPAC[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESC=C/C=C(/COC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O)C(=C)C
InChIInChI=1S/C24H34N4O4/c1-4-10-19(17(2)3)16-32-24(31)27-14-9-8-13-21(22(26)29)28-23(30)20(25)15-18-11-6-5-7-12-18/h4-7,10-12,20-21H,1-2,8-9,13-16,25H2,3H3,(H2,26,29)(H,27,31)(H,28,30)/b19-10-/t20-,21-/m0/s1
InChIKeyBBZTYIDTMBMUBB-BWFJCAMJSA-N
MW442.56 g/mol
LogP2.11
Rot. Bonds14

About [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 144915173) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Name[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
PubChem CID144915173
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESC=C/C=C(/COC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O)C(=C)C
InChIInChI=1S/C24H34N4O4/c1-4-10-19(17(2)3)16-32-24(31)27-14-9-8-13-21(22(26)29)28-23(30)20(25)15-18-11-6-5-7-12-18/h4-7,10-12,20-21H,1-2,8-9,13-16,25H2,3H3,(H2,26,29)(H,27,31)(H,28,30)/b19-10-/t20-,21-/m0/s1
InChIKeyBBZTYIDTMBMUBB-BWFJCAMJSA-N
XLogP2.11
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529580
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529568
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
9H-fluoren-9-ylmethyl N-[(5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 102315830
[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate
CID 175180688
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
CID 151024679
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
CID 150229824
(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
CID 176769001

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 144915173) is [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is C=C/C=C(/COC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O)C(=C)C.
What is the InChIKey of [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is BBZTYIDTMBMUBB-BWFJCAMJSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-4-10-19(17(2)3)16-32-24(31)27-14-9-8-13-21(22(26)29)28-23(30)20(25)15-18-11-6-5-7-12-18/h4-7,10-12,20-21H,1-2,8-9,13-16,25H2,3H3,(H2,26,29)(H,27,31)(H,28,30)/b19-10-/t20-,21-/m0/s1.
What are the key properties of [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 2.11, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl] N-[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 144915173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).