N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide

C52H87N11O12 — CID 10011365

IUPACN-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide
SMILESCCCCCCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)N2C1
InChIInChI=1S/C52H87N11O12/c1-7-10-11-12-22-40(66)54-33-27-39-47(70)59-43(32(6)65)48(71)55-34(18-13-14-23-53)44(67)56-35(29-64)45(68)57-41(30(4)8-2)51(74)61-25-16-20-37(61)49(72)60-24-15-19-36(60)46(69)58-42(31(5)9-3)52(75)62-26-17-21-38(62)50(73)63(39)28-33/h30-39,41-43,64-65H,7-29,53H2,1-6H3,(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,69)(H,59,70)/t30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,41-,42-,43-/m0/s1
InChIKeyUHCZJNXWRXPPBW-VHJXHVPDSA-N
MW1058.33 g/mol
LogP-0.95
Rot. Bonds16

About N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide

N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide (PubChem CID 10011365) has the molecular formula C52H87N11O12 and a molecular weight of 1058.33 g/mol. Its IUPAC name is N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide.

Molecular Properties

Compound NameN-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide
PubChem CID10011365
Molecular FormulaC52H87N11O12
Molecular Weight1058.33 g/mol
Exact Mass1057.65
IUPAC NameN-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide
SMILESCCCCCCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)N2C1
InChIInChI=1S/C52H87N11O12/c1-7-10-11-12-22-40(66)54-33-27-39-47(70)59-43(32(6)65)48(71)55-34(18-13-14-23-53)44(67)56-35(29-64)45(68)57-41(30(4)8-2)51(74)61-25-16-20-37(61)49(72)60-24-15-19-36(60)46(69)58-42(31(5)9-3)52(75)62-26-17-21-38(62)50(73)63(39)28-33/h30-39,41-43,64-65H,7-29,53H2,1-6H3,(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,69)(H,59,70)/t30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,41-,42-,43-/m0/s1
InChIKeyUHCZJNXWRXPPBW-VHJXHVPDSA-N
XLogP-0.95
TPSA322.32 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.33
LogP ≤ 5-0.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide with MolForge

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Related Compounds

(3S,9S,14S,17S,20S,23R,28R,31S,34S)-23-amino-17-(4-aminobutyl)-9,31-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-14-(hydroxymethyl)-2,8,11,13,16,19,22,30,33-nonaoxo-25,26-dithia-1,7,10,12,15,18,21,29,32-nonazatricyclo[32.3.0.03,7]heptatriacontane-28-carboxylic acid
CID 11297645
3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide
CID 175769869
2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid
CID 131955142
(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
CID 24891297
3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide
CID 21458225
(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
CID 24891293
9,27-bis(3-aminopropyl)-3,21-bis(hydroxymethyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 53463744
(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-15,18,24,27,33-pentakis(1-aminoethyl)-30-(3-aminopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
CID 24891300
(3S,9S,12S,15S)-9,12-bis[(2S)-butan-2-yl]-1,7,10,13-tetrazatricyclo[13.3.0.03,7]octadecane-2,8,11,14-tetrone
CID 163017124
2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine
CID 171352885
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid
CID 23731257
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 124871897

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide?
The IUPAC name of N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide (CID 10011365) is N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide.
What is the SMILES notation for N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide?
The canonical SMILES for N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide is CCCCCCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)N2C1.
What is the InChIKey of N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide?
The InChIKey is UHCZJNXWRXPPBW-VHJXHVPDSA-N. The full InChI is InChI=1S/C52H87N11O12/c1-7-10-11-12-22-40(66)54-33-27-39-47(70)59-43(32(6)65)48(71)55-34(18-13-14-23-53)44(67)56-35(29-64)45(68)57-41(30(4)8-2)51(74)61-25-16-20-37(61)49(72)60-24-15-19-36(60)46(69)58-42(31(5)9-3)52(75)62-26-17-21-38(62)50(73)63(39)28-33/h30-39,41-43,64-65H,7-29,53H2,1-6H3,(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,69)(H,59,70)/t30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,41-,42-,43-/m0/s1.
What are the key properties of N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide?
N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide has a molecular weight of 1058.33 g/mol, XLogP of -0.95, 16 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,9S,12S,18S,24S,27S,30S,33S,36R,38S)-30-(4-aminobutyl)-9,24-bis[(2S)-butan-2-yl]-33-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-2,8,11,17,23,26,29,32,35-nonaoxo-1,7,10,16,22,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.018,22]nonatriacontan-38-yl]heptanamide is sourced from PubChem (CID 10011365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).