[(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate

C30H35N3O4 — CID 56661762

IUPAC[(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H35N3O4/c1-22(34)37-21-27(18-23-10-6-4-7-11-23)31-30(36)28(19-24-12-8-5-9-13-24)32-29(35)26-16-14-25(15-17-26)20-33(2)3/h4-17,27-28H,18-21H2,1-3H3,(H,31,36)(H,32,35)/t27-,28-/m0/s1
InChIKeyFVPPGWBTXCBLED-NSOVKSMOSA-N
MW501.63 g/mol
LogP3.38
Rot. Bonds12

About [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate

[(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate (PubChem CID 56661762) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
PubChem CID56661762
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name[(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H35N3O4/c1-22(34)37-21-27(18-23-10-6-4-7-11-23)31-30(36)28(19-24-12-8-5-9-13-24)32-29(35)26-16-14-25(15-17-26)20-33(2)3/h4-17,27-28H,18-21H2,1-3H3,(H,31,36)(H,32,35)/t27-,28-/m0/s1
InChIKeyFVPPGWBTXCBLED-NSOVKSMOSA-N
XLogP3.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
The IUPAC name of [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate (CID 56661762) is [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
The canonical SMILES for [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate is CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
The InChIKey is FVPPGWBTXCBLED-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-22(34)37-21-27(18-23-10-6-4-7-11-23)31-30(36)28(19-24-12-8-5-9-13-24)32-29(35)26-16-14-25(15-17-26)20-33(2)3/h4-17,27-28H,18-21H2,1-3H3,(H,31,36)(H,32,35)/t27-,28-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate?
[(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate has a molecular weight of 501.63 g/mol, XLogP of 3.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-[[4-[(dimethylamino)methyl]benzoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate is sourced from PubChem (CID 56661762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).