methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate

C50H69N11O8 — CID 11593228

IUPACmethyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](CCCN(Cc1ccccn1)Cc1ccccn1)NC(=O)CNC(=O)[C@@H](CCCN(Cc1ccccn1)Cc1ccccn1)NC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C50H69N11O8/c1-50(2,3)69-49(67)55-29-11-5-6-24-44(62)58-42(22-16-30-60(34-38-18-7-12-25-51-38)35-39-19-8-13-26-52-39)47(65)56-32-45(63)59-43(48(66)57-33-46(64)68-4)23-17-31-61(36-40-20-9-14-27-53-40)37-41-21-10-15-28-54-41/h7-10,12-15,18-21,25-28,42-43H,5-6,11,16-17,22-24,29-37H2,1-4H3,(H,55,67)(H,56,65)(H,57,66)(H,58,62)(H,59,63)/t42-,43-/m1/s1
InChIKeyKFFMLPDMEXUVHH-OCQXTOTRSA-N
MW952.17 g/mol
LogP3.99
Rot. Bonds30

About methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate

methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate (PubChem CID 11593228) has the molecular formula C50H69N11O8 and a molecular weight of 952.17 g/mol. Its IUPAC name is methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate
PubChem CID11593228
Molecular FormulaC50H69N11O8
Molecular Weight952.17 g/mol
Exact Mass951.53
IUPAC Namemethyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](CCCN(Cc1ccccn1)Cc1ccccn1)NC(=O)CNC(=O)[C@@H](CCCN(Cc1ccccn1)Cc1ccccn1)NC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C50H69N11O8/c1-50(2,3)69-49(67)55-29-11-5-6-24-44(62)58-42(22-16-30-60(34-38-18-7-12-25-51-38)35-39-19-8-13-26-52-39)47(65)56-32-45(63)59-43(48(66)57-33-46(64)68-4)23-17-31-61(36-40-20-9-14-27-53-40)37-41-21-10-15-28-54-41/h7-10,12-15,18-21,25-28,42-43H,5-6,11,16-17,22-24,29-37H2,1-4H3,(H,55,67)(H,56,65)(H,57,66)(H,58,62)(H,59,63)/t42-,43-/m1/s1
InChIKeyKFFMLPDMEXUVHH-OCQXTOTRSA-N
XLogP3.99
TPSA239.07 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.17
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
CID 19027342
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
CID 166903673
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283
2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
CID 161194779
tert-butyl N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]carbamate
CID 113055221
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate (CID 11593228) is methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](CCCN(Cc1ccccn1)Cc1ccccn1)NC(=O)CNC(=O)[C@@H](CCCN(Cc1ccccn1)Cc1ccccn1)NC(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate?
The InChIKey is KFFMLPDMEXUVHH-OCQXTOTRSA-N. The full InChI is InChI=1S/C50H69N11O8/c1-50(2,3)69-49(67)55-29-11-5-6-24-44(62)58-42(22-16-30-60(34-38-18-7-12-25-51-38)35-39-19-8-13-26-52-39)47(65)56-32-45(63)59-43(48(66)57-33-46(64)68-4)23-17-31-61(36-40-20-9-14-27-53-40)37-41-21-10-15-28-54-41/h7-10,12-15,18-21,25-28,42-43H,5-6,11,16-17,22-24,29-37H2,1-4H3,(H,55,67)(H,56,65)(H,57,66)(H,58,62)(H,59,63)/t42-,43-/m1/s1.
What are the key properties of methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate?
methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate has a molecular weight of 952.17 g/mol, XLogP of 3.99, 30 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[[2-[[(2R)-5-[bis(pyridin-2-ylmethyl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 11593228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).