4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C44H69N7O7 — CID 134146508

IUPAC4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
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)N(C)C
InChIInChI=1S/C44H69N7O7/c1-11-51(12-2)25-17-16-20-34(40(55)49-37(28-52)43(58)50(9)10)46-42(57)35(26-29(3)4)47-38(53)30(5)45-41(56)36(27-31-18-14-13-15-19-31)48-39(54)32-21-23-33(24-22-32)44(6,7)8/h13-15,18-19,21-24,29-30,34-37,52H,11-12,16-17,20,25-28H2,1-10H3,(H,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,55)/t30-,34-,35-,36-,37-/m0/s1
InChIKeyQEMFCTCDHJQLGF-OKCLBPDBSA-N
MW808.08 g/mol
LogP2.92
Rot. Bonds23

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

4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 134146508) has the molecular formula C44H69N7O7 and a molecular weight of 808.08 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID134146508
Molecular FormulaC44H69N7O7
Molecular Weight808.08 g/mol
Exact Mass807.53
IUPAC Name4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
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)N(C)C
InChIInChI=1S/C44H69N7O7/c1-11-51(12-2)25-17-16-20-34(40(55)49-37(28-52)43(58)50(9)10)46-42(57)35(26-29(3)4)47-38(53)30(5)45-41(56)36(27-31-18-14-13-15-19-31)48-39(54)32-21-23-33(24-22-32)44(6,7)8/h13-15,18-19,21-24,29-30,34-37,52H,11-12,16-17,20,25-28H2,1-10H3,(H,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,55)/t30-,34-,35-,36-,37-/m0/s1
InChIKeyQEMFCTCDHJQLGF-OKCLBPDBSA-N
XLogP2.92
TPSA189.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.08
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 134146508) is 4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide 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)N(C)C.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is QEMFCTCDHJQLGF-OKCLBPDBSA-N. The full InChI is InChI=1S/C44H69N7O7/c1-11-51(12-2)25-17-16-20-34(40(55)49-37(28-52)43(58)50(9)10)46-42(57)35(26-29(3)4)47-38(53)30(5)45-41(56)36(27-31-18-14-13-15-19-31)48-39(54)32-21-23-33(24-22-32)44(6,7)8/h13-15,18-19,21-24,29-30,34-37,52H,11-12,16-17,20,25-28H2,1-10H3,(H,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,55)/t30-,34-,35-,36-,37-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 808.08 g/mol, XLogP of 2.92, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-(diethylamino)-1-[[(2S)-1-(dimethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 134146508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).