N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide

C50H82N8O8 — CID 167108283

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide
SMILESCCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)NC(C)(C)COC(C)(C)CN
InChIInChI=1S/C50H82N8O8/c1-13-58(14-2)27-19-18-22-38(44(62)56-41(30-59)47(65)57-49(9,10)32-66-50(11,12)31-51)53-46(64)39(28-33(3)4)54-42(60)34(5)52-45(63)40(29-35-20-16-15-17-21-35)55-43(61)36-23-25-37(26-24-36)48(6,7)8/h15-17,20-21,23-26,33-34,38-41,59H,13-14,18-19,22,27-32,51H2,1-12H3,(H,52,63)(H,53,64)(H,54,60)(H,55,61)(H,56,62)(H,57,65)/t34-,38-,39-,40-,41-/m0/s1
InChIKeyQYFLRJNNFHZLSB-IDWKNVNISA-N
MW923.25 g/mol
LogP3.48
Rot. Bonds28

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide (PubChem CID 167108283) has the molecular formula C50H82N8O8 and a molecular weight of 923.25 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide
PubChem CID167108283
Molecular FormulaC50H82N8O8
Molecular Weight923.25 g/mol
Exact Mass922.63
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide
SMILESCCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)NC(C)(C)COC(C)(C)CN
InChIInChI=1S/C50H82N8O8/c1-13-58(14-2)27-19-18-22-38(44(62)56-41(30-59)47(65)57-49(9,10)32-66-50(11,12)31-51)53-46(64)39(28-33(3)4)54-42(60)34(5)52-45(63)40(29-35-20-16-15-17-21-35)55-43(61)36-23-25-37(26-24-36)48(6,7)8/h15-17,20-21,23-26,33-34,38-41,59H,13-14,18-19,22,27-32,51H2,1-12H3,(H,52,63)(H,53,64)(H,54,60)(H,55,61)(H,56,62)(H,57,65)/t34-,38-,39-,40-,41-/m0/s1
InChIKeyQYFLRJNNFHZLSB-IDWKNVNISA-N
XLogP3.48
TPSA233.32 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.25
LogP ≤ 53.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
CID 101043861
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid
CID 166738561
methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
CID 134153154
methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
CID 166671417
methyl (2S)-2-[[(2S)-6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
CID 139035064
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 91369320
(2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid
CID 163403890
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10306888
methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
CID 134157587
6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22702721

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide (CID 167108283) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide is CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)NC(C)(C)COC(C)(C)CN.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide?
The InChIKey is QYFLRJNNFHZLSB-IDWKNVNISA-N. The full InChI is InChI=1S/C50H82N8O8/c1-13-58(14-2)27-19-18-22-38(44(62)56-41(30-59)47(65)57-49(9,10)32-66-50(11,12)31-51)53-46(64)39(28-33(3)4)54-42(60)34(5)52-45(63)40(29-35-20-16-15-17-21-35)55-43(61)36-23-25-37(26-24-36)48(6,7)8/h15-17,20-21,23-26,33-34,38-41,59H,13-14,18-19,22,27-32,51H2,1-12H3,(H,52,63)(H,53,64)(H,54,60)(H,55,61)(H,56,62)(H,57,65)/t34-,38-,39-,40-,41-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide has a molecular weight of 923.25 g/mol, XLogP of 3.48, 28 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 167108283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).