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

C44H68N6O8 — CID 134133875

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
SMILESCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)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
InChIInChI=1S/C44H68N6O8/c1-10-33(45-42(56)36(27-30-18-14-13-15-19-30)47-38(52)31-21-23-32(24-22-31)44(6,7)8)39(53)48-35(26-29(4)5)41(55)46-34(20-16-17-25-50(11-2)12-3)40(54)49-37(28-51)43(57)58-9/h13-15,18-19,21-24,29,33-37,51H,10-12,16-17,20,25-28H2,1-9H3,(H,45,56)(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyYUNDLGQJZQUDNB-LTLCPEALSA-N
MW809.06 g/mol
LogP3.40
Rot. Bonds24

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]butanoyl]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]butanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 134133875) has the molecular formula C44H68N6O8 and a molecular weight of 809.06 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]butanoyl]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]butanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
PubChem CID134133875
Molecular FormulaC44H68N6O8
Molecular Weight809.06 g/mol
Exact Mass808.51
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
SMILESCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)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
InChIInChI=1S/C44H68N6O8/c1-10-33(45-42(56)36(27-30-18-14-13-15-19-30)47-38(52)31-21-23-32(24-22-31)44(6,7)8)39(53)48-35(26-29(4)5)41(55)46-34(20-16-17-25-50(11-2)12-3)40(54)49-37(28-51)43(57)58-9/h13-15,18-19,21-24,29,33-37,51H,10-12,16-17,20,25-28H2,1-9H3,(H,45,56)(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyYUNDLGQJZQUDNB-LTLCPEALSA-N
XLogP3.40
TPSA195.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 53.40
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]butanoyl]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]butanoyl]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]butanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate (CID 134133875) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]butanoyl]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]butanoyl]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]butanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate is CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)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.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?
The InChIKey is YUNDLGQJZQUDNB-LTLCPEALSA-N. The full InChI is InChI=1S/C44H68N6O8/c1-10-33(45-42(56)36(27-30-18-14-13-15-19-30)47-38(52)31-21-23-32(24-22-31)44(6,7)8)39(53)48-35(26-29(4)5)41(55)46-34(20-16-17-25-50(11-2)12-3)40(54)49-37(28-51)43(57)58-9/h13-15,18-19,21-24,29,33-37,51H,10-12,16-17,20,25-28H2,1-9H3,(H,45,56)(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t33-,34-,35-,36-,37-/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]butanoyl]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]butanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 809.06 g/mol, XLogP of 3.40, 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]butanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 134133875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).