methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

C41H62N6O8 — CID 134144118

IUPACmethyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
SMILESCCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(CC)CC)C(=O)N[C@@H](CO)C(=O)OC)cc1
InChIInChI=1S/C41H62N6O8/c1-8-29-19-21-31(22-20-29)37(50)45-34(25-30-16-12-11-13-17-30)39(52)42-28(6)36(49)44-33(24-27(4)5)40(53)43-32(18-14-15-23-47(9-2)10-3)38(51)46-35(26-48)41(54)55-7/h11-13,16-17,19-22,27-28,32-35,48H,8-10,14-15,18,23-26H2,1-7H3,(H,42,52)(H,43,53)(H,44,49)(H,45,50)(H,46,51)/t28-,32-,33-,34-,35-/m0/s1
InChIKeySOGNIQLFQOQYGJ-HCJIVJCNSA-N
MW766.98 g/mol
LogP2.27
Rot. Bonds24

About methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 134144118) has the molecular formula C41H62N6O8 and a molecular weight of 766.98 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
PubChem CID134144118
Molecular FormulaC41H62N6O8
Molecular Weight766.98 g/mol
Exact Mass766.46
IUPAC Namemethyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
SMILESCCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(CC)CC)C(=O)N[C@@H](CO)C(=O)OC)cc1
InChIInChI=1S/C41H62N6O8/c1-8-29-19-21-31(22-20-29)37(50)45-34(25-30-16-12-11-13-17-30)39(52)42-28(6)36(49)44-33(24-27(4)5)40(53)43-32(18-14-15-23-47(9-2)10-3)38(51)46-35(26-48)41(54)55-7/h11-13,16-17,19-22,27-28,32-35,48H,8-10,14-15,18,23-26H2,1-7H3,(H,42,52)(H,43,53)(H,44,49)(H,45,50)(H,46,51)/t28-,32-,33-,34-,35-/m0/s1
InChIKeySOGNIQLFQOQYGJ-HCJIVJCNSA-N
XLogP2.27
TPSA195.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (CID 134144118) is methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is CCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(CC)CC)C(=O)N[C@@H](CO)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?
The InChIKey is SOGNIQLFQOQYGJ-HCJIVJCNSA-N. The full InChI is InChI=1S/C41H62N6O8/c1-8-29-19-21-31(22-20-29)37(50)45-34(25-30-16-12-11-13-17-30)39(52)42-28(6)36(49)44-33(24-27(4)5)40(53)43-32(18-14-15-23-47(9-2)10-3)38(51)46-35(26-48)41(54)55-7/h11-13,16-17,19-22,27-28,32-35,48H,8-10,14-15,18,23-26H2,1-7H3,(H,42,52)(H,43,53)(H,44,49)(H,45,50)(H,46,51)/t28-,32-,33-,34-,35-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 766.98 g/mol, XLogP of 2.27, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-ethylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 134144118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).