ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate

C29H35N3O5 — CID 146224129

IUPACethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(N[C@H](C(=O)Nc2ccc3cc(OC)ccc3c2)[C@@H](C)CC)cc1
InChIInChI=1S/C29H35N3O5/c1-5-19(3)27(29(35)32-24-13-9-22-18-25(36-4)14-10-21(22)17-24)31-23-11-7-20(8-12-23)28(34)30-16-15-26(33)37-6-2/h7-14,17-19,27,31H,5-6,15-16H2,1-4H3,(H,30,34)(H,32,35)/t19-,27-/m0/s1
InChIKeyKOSXHBBCHANMHA-PPHZAIPVSA-N
MW505.62 g/mol
LogP5.00
Rot. Bonds12

About ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate

ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate (PubChem CID 146224129) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate
PubChem CID146224129
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Nameethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(N[C@H](C(=O)Nc2ccc3cc(OC)ccc3c2)[C@@H](C)CC)cc1
InChIInChI=1S/C29H35N3O5/c1-5-19(3)27(29(35)32-24-13-9-22-18-25(36-4)14-10-21(22)17-24)31-23-11-7-20(8-12-23)28(34)30-16-15-26(33)37-6-2/h7-14,17-19,27,31H,5-6,15-16H2,1-4H3,(H,30,34)(H,32,35)/t19-,27-/m0/s1
InChIKeyKOSXHBBCHANMHA-PPHZAIPVSA-N
XLogP5.00
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate (CID 146224129) is ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(N[C@H](C(=O)Nc2ccc3cc(OC)ccc3c2)[C@@H](C)CC)cc1.
What is the InChIKey of ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate?
The InChIKey is KOSXHBBCHANMHA-PPHZAIPVSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-5-19(3)27(29(35)32-24-13-9-22-18-25(36-4)14-10-21(22)17-24)31-23-11-7-20(8-12-23)28(34)30-16-15-26(33)37-6-2/h7-14,17-19,27,31H,5-6,15-16H2,1-4H3,(H,30,34)(H,32,35)/t19-,27-/m0/s1.
What are the key properties of ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate?
ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate has a molecular weight of 505.62 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 146224129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).