[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate

C29H45NO9 — CID 66952202

IUPAC[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)CC)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C29H45NO9/c1-7-10-12-26(31)38-24-15-14-22(17-25(24)39-27(32)13-11-8-2)16-23(28(33)35-6)30-18-21(5)37-29(34)36-19-20(4)9-3/h14-15,17,20-21,23,30H,7-13,16,18-19H2,1-6H3/t20?,21?,23-/m0/s1
InChIKeyPAXPFVSAHSPTQU-BBHUYCHWSA-N
MW551.68 g/mol
LogP5.14
Rot. Bonds18

About [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate

[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate (PubChem CID 66952202) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate.

Molecular Properties

Compound Name[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
PubChem CID66952202
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)CC)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C29H45NO9/c1-7-10-12-26(31)38-24-15-14-22(17-25(24)39-27(32)13-11-8-2)16-23(28(33)35-6)30-18-21(5)37-29(34)36-19-20(4)9-3/h14-15,17,20-21,23,30H,7-13,16,18-19H2,1-6H3/t20?,21?,23-/m0/s1
InChIKeyPAXPFVSAHSPTQU-BBHUYCHWSA-N
XLogP5.14
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66951815
1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66949839
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945902
1-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66949290
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 90901277
[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate
CID 66951131
methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66949824
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943585

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
The IUPAC name of [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate (CID 66952202) is [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate.
What is the SMILES notation for [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
The canonical SMILES for [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate is CCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)CC)C(=O)OC)cc1OC(=O)CCCC.
What is the InChIKey of [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
The InChIKey is PAXPFVSAHSPTQU-BBHUYCHWSA-N. The full InChI is InChI=1S/C29H45NO9/c1-7-10-12-26(31)38-24-15-14-22(17-25(24)39-27(32)13-11-8-2)16-23(28(33)35-6)30-18-21(5)37-29(34)36-19-20(4)9-3/h14-15,17,20-21,23,30H,7-13,16,18-19H2,1-6H3/t20?,21?,23-/m0/s1.
What are the key properties of [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate has a molecular weight of 551.68 g/mol, XLogP of 5.14, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate is sourced from PubChem (CID 66952202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).