tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate

C68H101N15O17 — CID 129308471

IUPACtert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate
SMILESCCCCOn1c(C(=O)NC(CCCCNC(=O)OC(C)(C)C)CN2CCNC(=O)c3ccc(n(OCCCC)c3=O)C(=O)NCCN3CCNC(=O)c4ccc(c(=O)n4OCCCC)C(=O)NCCN(CCNC(=O)c4ccc(n(OCCCC)c4=O)C(=O)NCC3)CC2)cccc1=O
InChIInChI=1S/C68H101N15O17/c1-8-12-43-96-80-52(20-18-21-56(80)84)63(91)76-48(19-16-17-28-75-67(95)100-68(5,6)7)47-79-40-34-71-59(87)51-24-27-55(83(66(51)94)99-46-15-11-4)62(90)74-33-37-77-35-31-72-60(88)53-25-22-49(64(92)81(53)97-44-13-9-2)57(85)69-29-38-78(41-42-79)39-30-70-58(86)50-23-26-54(61(89)73-32-36-77)82(65(50)93)98-45-14-10-3/h18,20-27,48H,8-17,19,28-47H2,1-7H3,(H,69,85)(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,95)(H,76,91)
InChIKeyMKDWCHUSXSUDMO-UHFFFAOYSA-N
MW1400.64 g/mol
LogP0.45
Rot. Bonds25

About tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate

tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate (PubChem CID 129308471) has the molecular formula C68H101N15O17 and a molecular weight of 1400.64 g/mol. Its IUPAC name is tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate
PubChem CID129308471
Molecular FormulaC68H101N15O17
Molecular Weight1400.64 g/mol
Exact Mass1399.75
IUPAC Nametert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate
SMILESCCCCOn1c(C(=O)NC(CCCCNC(=O)OC(C)(C)C)CN2CCNC(=O)c3ccc(n(OCCCC)c3=O)C(=O)NCCN3CCNC(=O)c4ccc(c(=O)n4OCCCC)C(=O)NCCN(CCNC(=O)c4ccc(n(OCCCC)c4=O)C(=O)NCC3)CC2)cccc1=O
InChIInChI=1S/C68H101N15O17/c1-8-12-43-96-80-52(20-18-21-56(80)84)63(91)76-48(19-16-17-28-75-67(95)100-68(5,6)7)47-79-40-34-71-59(87)51-24-27-55(83(66(51)94)99-46-15-11-4)62(90)74-33-37-77-35-31-72-60(88)53-25-22-49(64(92)81(53)97-44-13-9-2)57(85)69-29-38-78(41-42-79)39-30-70-58(86)50-23-26-54(61(89)73-32-36-77)82(65(50)93)98-45-14-10-3/h18,20-27,48H,8-17,19,28-47H2,1-7H3,(H,69,85)(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,95)(H,76,91)
InChIKeyMKDWCHUSXSUDMO-UHFFFAOYSA-N
XLogP0.45
TPSA376.67 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.64
LogP ≤ 50.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate with MolForge

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Related Compounds

6-(4-Aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,13,24,26,29,36,39,41,52,54,57-dodecone
CID 118907061
tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
CID 121449704
tert-butyl N-[2-[2-[[(2S)-2-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[4-[(1-butoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]butanoyl]amino]ethoxy]ethyl]carbamate
CID 121449707
N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 129302809
tert-butyl N-[5-amino-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate
CID 129308404
1-hydroxy-6-[[3-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methyl-[4-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methyl-[3-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methylamino]-4-oxohexyl]amino]butyl]amino]propylamino]methyl]-N-(2-methoxyethyl)-2-oxopyridine-3-carboxamide
CID 132241751
(4S)-4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
CID 135209111
5-N-[3-[4-[3-aminopropyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-2-N-[(2S)-1,6-diaminohexan-2-yl]-1-hydroxy-6-oxopyridine-2,5-dicarboxamide
CID 139477174
calcium (4S)-4-(4-aminobutyl)-9,30-dioxido-17,22-bis(1-oxido-6-oxopyridine-2-carbonyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
CID 155657057
tert-butyl N-[4-[(4S)-9,30-dibutoxy-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butyl]carbamate
CID 155657060
1-hydroxy-6-[[3-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methyl-[4-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methyl-[3-[[1-hydroxy-5-(2-methoxyethylcarbamoyl)-6-oxo-2-pyridinyl]methylamino]-4-oxohexyl]amino]butyl]amino]propylamino]methyl]-N-(2-methoxyethyl)-2-oxopyridine-3-carboxamide;methane
CID 158544987
(12S)-12-(4-aminobutyl)-29-methyl-4,9,14,19,30,35,40,45,46-nonaoxo-N-propyl-2,37,38,48-tetraoxa-3,10,13,20,24,29,36,39,47-nonazaheptacyclo[22.13.8.31,18.03,8.031,36.039,44.015,47]octatetraconta-5,7,15,17,31,33,41,43-octaene-5-carboxamide;2-N-[(2S)-6-amino-2-[[1-hydroxy-5-[3-[(1-hydroxy-6-oxopyridine-2-carbonyl)-[4-[(1-hydroxy-6-oxopyridine-2-carbonyl)-methylamino]butyl]amino]propylcarbamoyl]-6-oxopyridine-2-carbonyl]amino]hexyl]-1-hydroxy-6-oxo-5-N-propylpyridine-2,5-dicarboxamide;deuterio(fluoro)methane
CID 160765642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate (CID 129308471) is tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate is CCCCOn1c(C(=O)NC(CCCCNC(=O)OC(C)(C)C)CN2CCNC(=O)c3ccc(n(OCCCC)c3=O)C(=O)NCCN3CCNC(=O)c4ccc(c(=O)n4OCCCC)C(=O)NCCN(CCNC(=O)c4ccc(n(OCCCC)c4=O)C(=O)NCC3)CC2)cccc1=O.
What is the InChIKey of tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate?
The InChIKey is MKDWCHUSXSUDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H101N15O17/c1-8-12-43-96-80-52(20-18-21-56(80)84)63(91)76-48(19-16-17-28-75-67(95)100-68(5,6)7)47-79-40-34-71-59(87)51-24-27-55(83(66(51)94)99-46-15-11-4)62(90)74-33-37-77-35-31-72-60(88)53-25-22-49(64(92)81(53)97-44-13-9-2)57(85)69-29-38-78(41-42-79)39-30-70-58(86)50-23-26-54(61(89)73-32-36-77)82(65(50)93)98-45-14-10-3/h18,20-27,48H,8-17,19,28-47H2,1-7H3,(H,69,85)(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,95)(H,76,91).
What are the key properties of tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate?
tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate has a molecular weight of 1400.64 g/mol, XLogP of 0.45, 25 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(1-butoxy-6-oxopyridine-2-carbonyl)amino]-6-(7,24,35-tributoxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexyl]carbamate is sourced from PubChem (CID 129308471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).