(2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide

C58H98N10O12 — CID 177472087

IUPAC(2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(C)[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N(C)C1C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)NC(CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C58H98N10O12/c1-30(2)20-40-53(74)64(18)48(34(9)10)58(79)67-28-36(12)24-44(67)55(76)63(17)42(22-32(5)6)50(71)59-26-46(70)80-38(14)49(52(73)61-41(21-31(3)4)54(75)66-27-35(11)23-43(66)51(72)60-40)65(19)56(77)45-25-37(13)29-68(45)57(78)47(33(7)8)62(16)39(15)69/h30-38,40-45,47-49H,20-29H2,1-19H3,(H,59,71)(H,60,72)(H,61,73)/t35-,36-,37-,38-,40?,41+,42-,43+,44+,45+,47+,48+,49?/m1/s1
InChIKeyPEFUMAKIHDEXEF-HISJXFNOSA-N
MW1127.48 g/mol
LogP2.51
Rot. Bonds12

About (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide (PubChem CID 177472087) has the molecular formula C58H98N10O12 and a molecular weight of 1127.48 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide
PubChem CID177472087
Molecular FormulaC58H98N10O12
Molecular Weight1127.48 g/mol
Exact Mass1126.74
IUPAC Name(2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(C)[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N(C)C1C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)NC(CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C58H98N10O12/c1-30(2)20-40-53(74)64(18)48(34(9)10)58(79)67-28-36(12)24-44(67)55(76)63(17)42(22-32(5)6)50(71)59-26-46(70)80-38(14)49(52(73)61-41(21-31(3)4)54(75)66-27-35(11)23-43(66)51(72)60-40)65(19)56(77)45-25-37(13)29-68(45)57(78)47(33(7)8)62(16)39(15)69/h30-38,40-45,47-49H,20-29H2,1-19H3,(H,59,71)(H,60,72)(H,61,73)/t35-,36-,37-,38-,40?,41+,42-,43+,44+,45+,47+,48+,49?/m1/s1
InChIKeyPEFUMAKIHDEXEF-HISJXFNOSA-N
XLogP2.51
TPSA255.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 163050968
4-ethyl-N,1-dimethyl-N-[6,15,22,30-tetramethyl-4-(3-methylbutyl)-16,26-bis(2-methylpropyl)-2,5,8,14,17,20,24,27-octaoxo-7-propan-2-yl-21-oxa-1,3,6,9,15,18,25-heptazatricyclo[26.3.0.09,13]hentriacontan-23-yl]pyrrolidine-2-carboxamide
CID 162858322
(1R,6S,8S,11R,15R,17S,20R,23S,28S)-20-butan-2-yl-28-chloro-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-23-propan-2-yl-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 162989880
(3S,6S,9S,12S,15S)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25112188
(6S,9S,12S,15S,18R)-6-(2-aminoethyl)-19-decyl-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 155228691
6-(1-hydroxyethyl)-12-(3-hydroxy-2-methylpropyl)-10,13,24,25,29-pentamethyl-15,21-bis(2-methylpropyl)-3,9-di(propan-2-yl)spiro[4,16,22-trioxa-1,7,10,13,19,25-hexazabicyclo[25.3.0]triacontane-18,1'-cyclopropane]-2,5,8,11,14,17,20,23,26-nonone
CID 162847726
(3S,9S,12S,15S,18S)-15-benzyl-10,13-dimethyl-3-(2-methylpropyl)-9,12-di(propan-2-yl)-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 167335305
(2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 135746303
(1R,6S,8S,11R,15S,17S,20R,23S,28S)-28-bromo-20,23-bis[(2S)-butan-2-yl]-6-hydroxy-10,15-dimethyl-11-(2-methylpropyl)-22-oxa-3,4,10,13,19,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 163056867
16-benzyl-11,14-dimethyl-3,10-bis(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 85084012
(3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(1R,2R)-1-hydroxy-2-methylhexyl]-33-(1-methoxyethyl)-1,3,4,10,13,19,21,24,28-nonamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 86632143
2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate
CID 50908034

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide (CID 177472087) is (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide is CC(=O)N(C)[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N(C)C1C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)NC(CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)O[C@@H]1C)C(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide?
The InChIKey is PEFUMAKIHDEXEF-HISJXFNOSA-N. The full InChI is InChI=1S/C58H98N10O12/c1-30(2)20-40-53(74)64(18)48(34(9)10)58(79)67-28-36(12)24-44(67)55(76)63(17)42(22-32(5)6)50(71)59-26-46(70)80-38(14)49(52(73)61-41(21-31(3)4)54(75)66-27-35(11)23-43(66)51(72)60-40)65(19)56(77)45-25-37(13)29-68(45)57(78)47(33(7)8)62(16)39(15)69/h30-38,40-45,47-49H,20-29H2,1-19H3,(H,59,71)(H,60,72)(H,61,73)/t35-,36-,37-,38-,40?,41+,42-,43+,44+,45+,47+,48+,49?/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide has a molecular weight of 1127.48 g/mol, XLogP of 2.51, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3S,9S,11R,15S,19R,25R,28S,30R)-4,11,19,26,30-pentamethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177472087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).