(2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide

C30H54N8O6 — CID 127050640

IUPAC(2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C30H54N8O6/c1-17(2)15-21-27(42)35-20(11-8-9-13-31)26(41)34-18(3)24(29(44)37-30(5,6)7)38-14-10-12-22(38)28(43)32-16-23(39)33-19(4)25(40)36-21/h17-22,24H,8-16,31H2,1-7H3,(H,32,43)(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,44)/t18-,19-,20-,21-,22-,24-/m0/s1
InChIKeyFCMJAQWJVOXOEB-KESUXUJOSA-N
MW622.81 g/mol
LogP-0.98
Rot. Bonds7

About (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide

(2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide (PubChem CID 127050640) has the molecular formula C30H54N8O6 and a molecular weight of 622.81 g/mol. Its IUPAC name is (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
PubChem CID127050640
Molecular FormulaC30H54N8O6
Molecular Weight622.81 g/mol
Exact Mass622.42
IUPAC Name(2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C30H54N8O6/c1-17(2)15-21-27(42)35-20(11-8-9-13-31)26(41)34-18(3)24(29(44)37-30(5,6)7)38-14-10-12-22(38)28(43)32-16-23(39)33-19(4)25(40)36-21/h17-22,24H,8-16,31H2,1-7H3,(H,32,43)(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,44)/t18-,19-,20-,21-,22-,24-/m0/s1
InChIKeyFCMJAQWJVOXOEB-KESUXUJOSA-N
XLogP-0.98
TPSA203.86 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 5-0.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide with MolForge

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Related Compounds

(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-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 46834767
(3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide
CID 171378579
2-[(5S,10S,11S,14S,17S,20S)-14-[(2S)-butan-2-yl]-10-(tert-butylcarbamoyl)-11-methyl-20-(2-methylpropyl)-4,13,16,19,22-pentaoxo-26-(4-piperazin-1-ylphenyl)-3,9,12,15,18,21-hexazatricyclo[21.3.1.05,9]heptacosa-1(26),23(27),24-trien-17-yl]acetic acid
CID 168812730
(2R,3S,4R,7S,13S,19S)-7-benzyl-N-tert-butyl-4,13-bis(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,5,8,14,17-pentazatricyclo[17.3.0.03,5]docosane-2-carboxamide
CID 161175534
2-[(4S,9S,10S,13S,16S,19S)-9-(tert-butylcarbamoyl)-13-[(1R)-1-hydroxyethyl]-10-methyl-19-(2-methylpropyl)-3,12,15,18,21-pentaoxo-25-pyridin-4-yl-2,8,11,14,17,20-hexazatricyclo[20.3.1.04,8]hexacosa-1(25),22(26),23-trien-16-yl]acetic acid
CID 155302152
(4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone
CID 176574713
(2S,3S,6S,9R,12R,15S,18S)-6-benzyl-N-tert-butyl-15-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,13-dimethyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
CID 127049372
2-[(2R,3S,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 148959210
2-[(2S,3R,6S,9S,12S,15R,18S)-2-(tert-butylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-3-methyl-12-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 148959211
2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
CID 163065289
(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10530284
2-[(3S,6S,11S,12R,15S,18S,21R,24R)-11-(tert-butylcarbamoyl)-15-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-methyl-21-(2-methylpropyl)-2,5,14,17,20,23-hexaoxo-1,4,10,13,16,19-hexazatricyclo[22.3.0.06,10]heptacosan-18-yl]acetic acid
CID 158580778

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?
The IUPAC name of (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide (CID 127050640) is (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide.
What is the SMILES notation for (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?
The canonical SMILES for (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?
The InChIKey is FCMJAQWJVOXOEB-KESUXUJOSA-N. The full InChI is InChI=1S/C30H54N8O6/c1-17(2)15-21-27(42)35-20(11-8-9-13-31)26(41)34-18(3)24(29(44)37-30(5,6)7)38-14-10-12-22(38)28(43)32-16-23(39)33-19(4)25(40)36-21/h17-22,24H,8-16,31H2,1-7H3,(H,32,43)(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,44)/t18-,19-,20-,21-,22-,24-/m0/s1.
What are the key properties of (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide?
(2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide has a molecular weight of 622.81 g/mol, XLogP of -0.98, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide is sourced from PubChem (CID 127050640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).