tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate

C40H69N5O12 — CID 90953067

IUPACtert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C40H69N5O12/c1-38(2,3)54-33(49)23-21-19-17-15-13-11-10-12-14-16-18-20-22-30(46)41-26-28(43-36(52)55-39(4,5)6)34(50)42-27-29(44-37(53)56-40(7,8)9)35(51)57-45-31(47)24-25-32(45)48/h24-25,28-29,47-48H,10-23,26-27H2,1-9H3,(H,41,46)(H,42,50)(H,43,52)(H,44,53)/t28-,29-/m0/s1
InChIKeyPFSSYBTYDKJAPK-VMPREFPWSA-N
MW812.02 g/mol
LogP5.68
Rot. Bonds24

About tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate

tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate (PubChem CID 90953067) has the molecular formula C40H69N5O12 and a molecular weight of 812.02 g/mol. Its IUPAC name is tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate.

Molecular Properties

Compound Nametert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate
PubChem CID90953067
Molecular FormulaC40H69N5O12
Molecular Weight812.02 g/mol
Exact Mass811.49
IUPAC Nametert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C40H69N5O12/c1-38(2,3)54-33(49)23-21-19-17-15-13-11-10-12-14-16-18-20-22-30(46)41-26-28(43-36(52)55-39(4,5)6)34(50)42-27-29(44-37(53)56-40(7,8)9)35(51)57-45-31(47)24-25-32(45)48/h24-25,28-29,47-48H,10-23,26-27H2,1-9H3,(H,41,46)(H,42,50)(H,43,52)(H,44,53)/t28-,29-/m0/s1
InChIKeyPFSSYBTYDKJAPK-VMPREFPWSA-N
XLogP5.68
TPSA232.85 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500812.02
LogP ≤ 55.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
17-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
CID 53735171
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778
(2,5-dihydroxypyrrol-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343
(2,5-dihydroxypyrrol-1-yl) (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53987788
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53991653
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate
CID 54123430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate?
The IUPAC name of tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate (CID 90953067) is tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate.
What is the SMILES notation for tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate?
The canonical SMILES for tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate?
The InChIKey is PFSSYBTYDKJAPK-VMPREFPWSA-N. The full InChI is InChI=1S/C40H69N5O12/c1-38(2,3)54-33(49)23-21-19-17-15-13-11-10-12-14-16-18-20-22-30(46)41-26-28(43-36(52)55-39(4,5)6)34(50)42-27-29(44-37(53)56-40(7,8)9)35(51)57-45-31(47)24-25-32(45)48/h24-25,28-29,47-48H,10-23,26-27H2,1-9H3,(H,41,46)(H,42,50)(H,43,52)(H,44,53)/t28-,29-/m0/s1.
What are the key properties of tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate?
tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate has a molecular weight of 812.02 g/mol, XLogP of 5.68, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 16-[[(2S)-3-[[(2S)-3-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]-16-oxohexadecanoate is sourced from PubChem (CID 90953067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).