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

C60H88N10O16 — CID 121449707

IUPACtert-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
SMILESCCCCOn1c(C(=O)NCCCN(CCCCN(CC[C@H](NC(=O)c2cccc(=O)n2OCCCC)C(=O)NCCOCCNC(=O)OC(C)(C)C)C(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)cccc1=O
InChIInChI=1S/C60H88N10O16/c1-8-12-39-82-67-46(23-18-27-50(67)71)55(76)61-32-22-37-65(57(78)48-25-20-29-52(73)69(48)84-41-14-10-3)35-16-17-36-66(58(79)49-26-21-30-53(74)70(49)85-42-15-11-4)38-31-45(54(75)62-33-43-81-44-34-63-59(80)86-60(5,6)7)64-56(77)47-24-19-28-51(72)68(47)83-40-13-9-2/h18-21,23-30,45H,8-17,22,31-44H2,1-7H3,(H,61,76)(H,62,75)(H,63,80)(H,64,77)/t45-/m0/s1
InChIKeyFTNFISUPTVNQJY-GWHBCOKCSA-N
MW1205.42 g/mol
LogP3.28
Rot. Bonds40

About 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

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 (PubChem CID 121449707) has the molecular formula C60H88N10O16 and a molecular weight of 1205.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID121449707
Molecular FormulaC60H88N10O16
Molecular Weight1205.42 g/mol
Exact Mass1204.64
IUPAC Nametert-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
SMILESCCCCOn1c(C(=O)NCCCN(CCCCN(CC[C@H](NC(=O)c2cccc(=O)n2OCCCC)C(=O)NCCOCCNC(=O)OC(C)(C)C)C(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)cccc1=O
InChIInChI=1S/C60H88N10O16/c1-8-12-39-82-67-46(23-18-27-50(67)71)55(76)61-32-22-37-65(57(78)48-25-20-29-52(73)69(48)84-41-14-10-3)35-16-17-36-66(58(79)49-26-21-30-53(74)70(49)85-42-15-11-4)38-31-45(54(75)62-33-43-81-44-34-63-59(80)86-60(5,6)7)64-56(77)47-24-19-28-51(72)68(47)83-40-13-9-2/h18-21,23-30,45H,8-17,22,31-44H2,1-7H3,(H,61,76)(H,62,75)(H,63,80)(H,64,77)/t45-/m0/s1
InChIKeyFTNFISUPTVNQJY-GWHBCOKCSA-N
XLogP3.28
TPSA300.40 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.42
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[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)-octaen-6-yl)butyl]carbamate
CID 88913835
tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate
CID 88913836
tert-butyl N-[2-[2-[2,5-bis[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-butoxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
CID 121449667
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
N-[3-[4-[[(3S)-4-[2-(2-aminoethoxy)ethylamino]-3-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-4-oxobutyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]butyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 121449709
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
tert-butyl N-[2-[2-[2,5-bis[(1-methyl-6-oxopyridine-2-carbonyl)-[3-[(1-methyl-6-oxopyridine-2-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
CID 132241770
tert-butyl N-[2-[2-[[(2S)-2-[(1-methyl-6-oxopyridine-2-carbonyl)amino]-4-[(1-methyl-6-oxopyridine-2-carbonyl)-[4-[(1-methyl-6-oxopyridine-2-carbonyl)-[3-[(1-methyl-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]butanoyl]amino]ethoxy]ethyl]carbamate
CID 132241792
N-[2-(2-aminoethoxy)ethyl]-10,29-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carboxamide
CID 134313643
N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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)-tetraene-14-carboxamide
CID 135209126
N-[2-(2-aminoethoxy)ethyl]-9,30-dihydroxy-17,22-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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)-tetraene-4-carboxamide
CID 135209140
(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide
CID 135209153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOn1c(C(=O)NCCCN(CCCCN(CC[C@H](NC(=O)c2cccc(=O)n2OCCCC)C(=O)NCCOCCNC(=O)OC(C)(C)C)C(=O)c2cccc(=O)n2OCCCC)C(=O)c2cccc(=O)n2OCCCC)cccc1=O.
What is the InChIKey of 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?
The InChIKey is FTNFISUPTVNQJY-GWHBCOKCSA-N. The full InChI is InChI=1S/C60H88N10O16/c1-8-12-39-82-67-46(23-18-27-50(67)71)55(76)61-32-22-37-65(57(78)48-25-20-29-52(73)69(48)84-41-14-10-3)35-16-17-36-66(58(79)49-26-21-30-53(74)70(49)85-42-15-11-4)38-31-45(54(75)62-33-43-81-44-34-63-59(80)86-60(5,6)7)64-56(77)47-24-19-28-51(72)68(47)83-40-13-9-2/h18-21,23-30,45H,8-17,22,31-44H2,1-7H3,(H,61,76)(H,62,75)(H,63,80)(H,64,77)/t45-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1205.42 g/mol, XLogP of 3.28, 40 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121449707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).