methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate

C45H70N6O8 — CID 134134858

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
SMILESCCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C45H70N6O8/c1-11-51(12-2)25-17-16-20-34(40(54)49-37(28-52)44(58)59-10)46-41(55)35(26-29(3)4)48-43(57)38(30(5)6)50-42(56)36(27-31-18-14-13-15-19-31)47-39(53)32-21-23-33(24-22-32)45(7,8)9/h13-15,18-19,21-24,29-30,34-38,52H,11-12,16-17,20,25-28H2,1-10H3,(H,46,55)(H,47,53)(H,48,57)(H,49,54)(H,50,56)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyZXFIEZQGWQBWCD-LQWITFIISA-N
MW823.09 g/mol
LogP3.64
Rot. Bonds24

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 134134858) has the molecular formula C45H70N6O8 and a molecular weight of 823.09 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
PubChem CID134134858
Molecular FormulaC45H70N6O8
Molecular Weight823.09 g/mol
Exact Mass822.53
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
SMILESCCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C45H70N6O8/c1-11-51(12-2)25-17-16-20-34(40(54)49-37(28-52)44(58)59-10)46-41(55)35(26-29(3)4)48-43(57)38(30(5)6)50-42(56)36(27-31-18-14-13-15-19-31)47-39(53)32-21-23-33(24-22-32)45(7,8)9/h13-15,18-19,21-24,29-30,34-38,52H,11-12,16-17,20,25-28H2,1-10H3,(H,46,55)(H,47,53)(H,48,57)(H,49,54)(H,50,56)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyZXFIEZQGWQBWCD-LQWITFIISA-N
XLogP3.64
TPSA195.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.09
LogP ≤ 53.64
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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate (CID 134134858) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate is CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?
The InChIKey is ZXFIEZQGWQBWCD-LQWITFIISA-N. The full InChI is InChI=1S/C45H70N6O8/c1-11-51(12-2)25-17-16-20-34(40(54)49-37(28-52)44(58)59-10)46-41(55)35(26-29(3)4)48-43(57)38(30(5)6)50-42(56)36(27-31-18-14-13-15-19-31)47-39(53)32-21-23-33(24-22-32)45(7,8)9/h13-15,18-19,21-24,29-30,34-38,52H,11-12,16-17,20,25-28H2,1-10H3,(H,46,55)(H,47,53)(H,48,57)(H,49,54)(H,50,56)/t34-,35-,36-,37-,38-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 823.09 g/mol, XLogP of 3.64, 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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 134134858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).