tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C75H139N13O23 — CID 167137154

IUPACtert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)NC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C75H139N13O23/c1-59(89)86(101)36-22-14-18-31-76-61(90)26-28-65(94)87(102)37-23-15-19-32-77-62(91)27-29-66(95)88(103)38-24-16-20-34-79-70(99)60(81-63(92)30-47-104-49-51-106-53-54-107-52-50-105-48-35-80-71(100)111-75(11,12)13)25-17-21-33-78-64(93)55-82-39-41-83(56-67(96)108-72(2,3)4)43-45-85(58-69(98)110-74(8,9)10)46-44-84(42-40-82)57-68(97)109-73(5,6)7/h60,101-103H,14-58H2,1-13H3,(H,76,90)(H,77,91)(H,78,93)(H,79,99)(H,80,100)(H,81,92)/t60-/m0/s1
InChIKeyKUMRLDWLMJWAKA-WDLSKMLESA-N
MW1591.00 g/mol
LogP3.08
Rot. Bonds54

About tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 167137154) has the molecular formula C75H139N13O23 and a molecular weight of 1591.00 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID167137154
Molecular FormulaC75H139N13O23
Molecular Weight1591.00 g/mol
Exact Mass1590.01
IUPAC Nametert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)NC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C75H139N13O23/c1-59(89)86(101)36-22-14-18-31-76-61(90)26-28-65(94)87(102)37-23-15-19-32-77-62(91)27-29-66(95)88(103)38-24-16-20-34-79-70(99)60(81-63(92)30-47-104-49-51-106-53-54-107-52-50-105-48-35-80-71(100)111-75(11,12)13)25-17-21-33-78-64(93)55-82-39-41-83(56-67(96)108-72(2,3)4)43-45-85(58-69(98)110-74(8,9)10)46-44-84(42-40-82)57-68(97)109-73(5,6)7/h60,101-103H,14-58H2,1-13H3,(H,76,90)(H,77,91)(H,78,93)(H,79,99)(H,80,100)(H,81,92)/t60-/m0/s1
InChIKeyKUMRLDWLMJWAKA-WDLSKMLESA-N
XLogP3.08
TPSA434.23 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds54
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.00
LogP ≤ 53.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate
CID 158941725
3-[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 170919522
tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170261737
3-[2-[2-[2-[bis[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171507766
(2S)-2-[6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]butanedioic acid
CID 59492064
tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 170919537
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
CID 178180120
N-[2-[2-[[4-[2-[2-[[4-[2-[2-[acetyl(hydroxy)amino]ethoxy]ethylamino]-4-oxobutanoyl]-hydroxyamino]ethoxy]ethylamino]-4-oxobutanoyl]-hydroxyamino]ethoxy]ethyl]-N'-hexyl-N'-hydroxybutanediamide
CID 145324045
3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
CID 164792774
2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176567848
tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 170029738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 167137154) is tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1)NC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is KUMRLDWLMJWAKA-WDLSKMLESA-N. The full InChI is InChI=1S/C75H139N13O23/c1-59(89)86(101)36-22-14-18-31-76-61(90)26-28-65(94)87(102)37-23-15-19-32-77-62(91)27-29-66(95)88(103)38-24-16-20-34-79-70(99)60(81-63(92)30-47-104-49-51-106-53-54-107-52-50-105-48-35-80-71(100)111-75(11,12)13)25-17-21-33-78-64(93)55-82-39-41-83(56-67(96)108-72(2,3)4)43-45-85(58-69(98)110-74(8,9)10)46-44-84(42-40-82)57-68(97)109-73(5,6)7/h60,101-103H,14-58H2,1-13H3,(H,76,90)(H,77,91)(H,78,93)(H,79,99)(H,80,100)(H,81,92)/t60-/m0/s1.
What are the key properties of tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1591.00 g/mol, XLogP of 3.08, 54 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[[(5S)-6-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 167137154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).