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

C67H78N10O8 — CID 72725489

IUPACbenzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCN(CCCCNc1c2c(nc3c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)cccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1
InChIKeyIPFFEMHJNMAEKB-YQOHNZFASA-N
MW1151.42 g/mol
LogP8.88
Rot. Bonds29

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

benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 72725489) has the molecular formula C67H78N10O8 and a molecular weight of 1151.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate
PubChem CID72725489
Molecular FormulaC67H78N10O8
Molecular Weight1151.42 g/mol
Exact Mass1150.60
IUPAC Namebenzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCN(CCCCNc1c2c(nc3c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)cccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1
InChIKeyIPFFEMHJNMAEKB-YQOHNZFASA-N
XLogP8.88
TPSA234.11 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.42
LogP ≤ 58.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 177378439
CID 177378440
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CID 177378441
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CID 177378449
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CID 177378459

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate (CID 72725489) is benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate is CN(CCCCNc1c2c(nc3c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc4ccccc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)OCc4ccccc4)cccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is IPFFEMHJNMAEKB-YQOHNZFASA-N. The full InChI is InChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 1151.42 g/mol, XLogP of 8.88, 29 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-5-[[2-[[9-[4-[methyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]butylamino]-5,6,7,8-tetrahydroacridin-4-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 72725489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).