benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate

C67H77N9O8 — CID 72725440

IUPACbenzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESO=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIInChI=1S/C67H77N9O8/c77-59(38-37-57(74-61(79)43-71-67(82)84-45-48-27-12-7-13-28-48)65(80)76-58(41-46-23-8-5-9-24-46)66(81)83-44-47-25-10-6-11-26-47)70-42-60(78)73-56-36-22-32-52-63(51-31-16-19-35-55(51)75-64(52)56)69-40-21-4-2-1-3-20-39-68-62-49-29-14-17-33-53(49)72-54-34-18-15-30-50(54)62/h5-14,17,22-29,32-33,36,57-58H,1-4,15-16,18-21,30-31,34-35,37-45H2,(H,68,72)(H,69,75)(H,70,77)(H,71,82)(H,73,78)(H,74,79)(H,76,80)/t57-,58-/m0/s1
InChIKeyGMKNIGFXBQZAKP-YQOHNZFASA-N
MW1136.41 g/mol
LogP10.12
Rot. Bonds29

About benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 72725440) has the molecular formula C67H77N9O8 and a molecular weight of 1136.41 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate
PubChem CID72725440
Molecular FormulaC67H77N9O8
Molecular Weight1136.41 g/mol
Exact Mass1135.59
IUPAC Namebenzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESO=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3
InChIInChI=1S/C67H77N9O8/c77-59(38-37-57(74-61(79)43-71-67(82)84-45-48-27-12-7-13-28-48)65(80)76-58(41-46-23-8-5-9-24-46)66(81)83-44-47-25-10-6-11-26-47)70-42-60(78)73-56-36-22-32-52-63(51-31-16-19-35-55(51)75-64(52)56)69-40-21-4-2-1-3-20-39-68-62-49-29-14-17-33-53(49)72-54-34-18-15-30-50(54)62/h5-14,17,22-29,32-33,36,57-58H,1-4,15-16,18-21,30-31,34-35,37-45H2,(H,68,72)(H,69,75)(H,70,77)(H,71,82)(H,73,78)(H,74,79)(H,76,80)/t57-,58-/m0/s1
InChIKeyGMKNIGFXBQZAKP-YQOHNZFASA-N
XLogP10.12
TPSA230.87 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001136.41
LogP ≤ 510.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate (CID 72725440) is benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate is O=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3.
What is the InChIKey of benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is GMKNIGFXBQZAKP-YQOHNZFASA-N. The full InChI is InChI=1S/C67H77N9O8/c77-59(38-37-57(74-61(79)43-71-67(82)84-45-48-27-12-7-13-28-48)65(80)76-58(41-46-23-8-5-9-24-46)66(81)83-44-47-25-10-6-11-26-47)70-42-60(78)73-56-36-22-32-52-63(51-31-16-19-35-55(51)75-64(52)56)69-40-21-4-2-1-3-20-39-68-62-49-29-14-17-33-53(49)72-54-34-18-15-30-50(54)62/h5-14,17,22-29,32-33,36,57-58H,1-4,15-16,18-21,30-31,34-35,37-45H2,(H,68,72)(H,69,75)(H,70,77)(H,71,82)(H,73,78)(H,74,79)(H,76,80)/t57-,58-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 1136.41 g/mol, XLogP of 10.12, 29 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-5-oxo-5-[[2-oxo-2-[[9-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]ethyl]amino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 72725440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).