2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid

C54H86N18O14 — CID 42612447

IUPAC2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCCCn2cc(nn2)CN(CC(N)=O)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C54H86N18O14/c1-6-30(2)44-51(84)65-36(19-15-22-59-54(57)58)47(80)60-26-42(76)64-39(25-43(77)78)50(83)68-45(33(5)73)52(85)66-38(24-34-16-9-7-10-17-34)49(82)62-32(4)53(86)71(29-40(56)74)27-35-28-72(70-69-35)23-14-8-11-20-41(75)63-37(18-12-13-21-55)48(81)61-31(3)46(79)67-44/h7,9-10,16-17,28,30-33,36-39,44-45,73H,6,8,11-15,18-27,29,55H2,1-5H3,(H2,56,74)(H,60,80)(H,61,81)(H,62,82)(H,63,75)(H,64,76)(H,65,84)(H,66,85)(H,67,79)(H,68,83)(H,77,78)(H4,57,58,59)/t30-,31-,32-,33+,36-,37-,38-,39-,44-,45-/m0/s1
InChIKeyFQFRGTIDOAQNJB-NZRRLQEZSA-N
MW1211.39 g/mol
LogP-4.97
Rot. Bonds17

About 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid

2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid (PubChem CID 42612447) has the molecular formula C54H86N18O14 and a molecular weight of 1211.39 g/mol. Its IUPAC name is 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid
PubChem CID42612447
Molecular FormulaC54H86N18O14
Molecular Weight1211.39 g/mol
Exact Mass1210.66
IUPAC Name2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCCCn2cc(nn2)CN(CC(N)=O)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C54H86N18O14/c1-6-30(2)44-51(84)65-36(19-15-22-59-54(57)58)47(80)60-26-42(76)64-39(25-43(77)78)50(83)68-45(33(5)73)52(85)66-38(24-34-16-9-7-10-17-34)49(82)62-32(4)53(86)71(29-40(56)74)27-35-28-72(70-69-35)23-14-8-11-20-41(75)63-37(18-12-13-21-55)48(81)61-31(3)46(79)67-44/h7,9-10,16-17,28,30-33,36-39,44-45,73H,6,8,11-15,18-27,29,55H2,1-5H3,(H2,56,74)(H,60,80)(H,61,81)(H,62,82)(H,63,75)(H,64,76)(H,65,84)(H,66,85)(H,67,79)(H,68,83)(H,77,78)(H4,57,58,59)/t30-,31-,32-,33+,36-,37-,38-,39-,44-,45-/m0/s1
InChIKeyFQFRGTIDOAQNJB-NZRRLQEZSA-N
XLogP-4.97
TPSA503.96 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.39
LogP ≤ 5-4.97
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid with MolForge

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Related Compounds

2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid
CID 52950179
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
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(3-aminopropyl)-49-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-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 23730588
2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136801
2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide
CID 25093566
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide
CID 122192778
2-[(3S,6S,9S,15S,18S,24S)-15-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetic acid
CID 44606135
3-[(3R,9S,12S,15R,18S,21S,24S,27S,33R,36S,39S,42S,45S,48S,51S,57R,60S,63R,66S,69S,72S,75S,78R,81S,84S,87S,90S,93S,96S)-66,72,84-tris(4-aminobutyl)-87-(2-amino-2-oxoethyl)-21-benzyl-24,93-bis[(2S)-butan-2-yl]-36,42-bis[(1S)-1-hydroxyethyl]-12,60,69,90-tetrakis(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-45-methyl-48,51-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontaoxo-18,39,75-tri(propan-2-yl)-3,15,33,57,63,78-hexakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontazatricyclo[94.3.0.027,31]nonanonacontan-9-yl]propanoic acid
CID 44559665
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
(7R,10S,13S,16S)-16-benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-7-(2-methylpropyl)-1,6,9,12,15,18,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-5,8,11,14,17-pentone
CID 131937677
2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136802
2-[(5S,8R,14R)-5-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136799

Frequently Asked Questions

What is the IUPAC name of 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid?
The IUPAC name of 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid (CID 42612447) is 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid.
What is the SMILES notation for 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid?
The canonical SMILES for 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCCCn2cc(nn2)CN(CC(N)=O)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid?
The InChIKey is FQFRGTIDOAQNJB-NZRRLQEZSA-N. The full InChI is InChI=1S/C54H86N18O14/c1-6-30(2)44-51(84)65-36(19-15-22-59-54(57)58)47(80)60-26-42(76)64-39(25-43(77)78)50(83)68-45(33(5)73)52(85)66-38(24-34-16-9-7-10-17-34)49(82)62-32(4)53(86)71(29-40(56)74)27-35-28-72(70-69-35)23-14-8-11-20-41(75)63-37(18-12-13-21-55)48(81)61-31(3)46(79)67-44/h7,9-10,16-17,28,30-33,36-39,44-45,73H,6,8,11-15,18-27,29,55H2,1-5H3,(H2,56,74)(H,60,80)(H,61,81)(H,62,82)(H,63,75)(H,64,76)(H,65,84)(H,66,85)(H,67,79)(H,68,83)(H,77,78)(H4,57,58,59)/t30-,31-,32-,33+,36-,37-,38-,39-,44-,45-/m0/s1.
What are the key properties of 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid?
2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid has a molecular weight of 1211.39 g/mol, XLogP of -4.97, 17 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid is sourced from PubChem (CID 42612447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).