(Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium

C45H80N14O18 — CID 169492722

IUPAC(Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCC/[N+]([O-])=N/O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN(O)N=O)NC1=O)[C@@H](O)C(=O)O
InChIInChI=1S/C45H80N14O18/c1-2-3-4-5-6-7-8-9-10-20-34(62)55-36(37(64)45(72)73)44(71)54-33(27-61)43(70)53-32(26-60)42(69)52-30-17-13-22-47-38(65)28(18-14-23-58(76)56-74)49-35(63)25-48-39(66)29(16-11-12-21-46)50-41(68)31(51-40(30)67)19-15-24-59(77)57-75/h28-33,36-37,60-61,64,74,77H,2-27,46H2,1H3,(H,47,65)(H,48,66)(H,49,63)(H,50,68)(H,51,67)(H,52,69)(H,53,70)(H,54,71)(H,55,62)(H,72,73)/b58-56-/t28-,29+,30+,31-,32-,33+,36+,37-/m1/s1
InChIKeyLETQSXIFTFEVOY-WNKXHPLCSA-N
MW1105.21 g/mol
LogP-3.83
Rot. Bonds34

About (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium

(Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium (PubChem CID 169492722) has the molecular formula C45H80N14O18 and a molecular weight of 1105.21 g/mol. Its IUPAC name is (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium
PubChem CID169492722
Molecular FormulaC45H80N14O18
Molecular Weight1105.21 g/mol
Exact Mass1104.58
IUPAC Name(Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCC/[N+]([O-])=N/O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN(O)N=O)NC1=O)[C@@H](O)C(=O)O
InChIInChI=1S/C45H80N14O18/c1-2-3-4-5-6-7-8-9-10-20-34(62)55-36(37(64)45(72)73)44(71)54-33(27-61)43(70)53-32(26-60)42(69)52-30-17-13-22-47-38(65)28(18-14-23-58(76)56-74)49-35(63)25-48-39(66)29(16-11-12-21-46)50-41(68)31(51-40(30)67)19-15-24-59(77)57-75/h28-33,36-37,60-61,64,74,77H,2-27,46H2,1H3,(H,47,65)(H,48,66)(H,49,63)(H,50,68)(H,51,67)(H,52,69)(H,53,70)(H,54,71)(H,55,62)(H,72,73)/b58-56-/t28-,29+,30+,31-,32-,33+,36+,37-/m1/s1
InChIKeyLETQSXIFTFEVOY-WNKXHPLCSA-N
XLogP-3.83
TPSA497.47 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.21
LogP ≤ 5-3.83
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146204390
N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146181101
N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]nonanamide
CID 146204396
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-octyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 127031732
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 56640777
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146204387
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146181150
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146204398
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146181123
(2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid
CID 162816485
N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]decanamide
CID 11622278
N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide
CID 46883658

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium?
The IUPAC name of (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium (CID 169492722) is (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium.
What is the SMILES notation for (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium?
The canonical SMILES for (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium is CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCC/[N+]([O-])=N/O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN(O)N=O)NC1=O)[C@@H](O)C(=O)O.
What is the InChIKey of (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium?
The InChIKey is LETQSXIFTFEVOY-WNKXHPLCSA-N. The full InChI is InChI=1S/C45H80N14O18/c1-2-3-4-5-6-7-8-9-10-20-34(62)55-36(37(64)45(72)73)44(71)54-33(27-61)43(70)53-32(26-60)42(69)52-30-17-13-22-47-38(65)28(18-14-23-58(76)56-74)49-35(63)25-48-39(66)29(16-11-12-21-46)50-41(68)31(51-40(30)67)19-15-24-59(77)57-75/h28-33,36-37,60-61,64,74,77H,2-27,46H2,1H3,(H,47,65)(H,48,66)(H,49,63)(H,50,68)(H,51,67)(H,52,69)(H,53,70)(H,54,71)(H,55,62)(H,72,73)/b58-56-/t28-,29+,30+,31-,32-,33+,36+,37-/m1/s1.
What are the key properties of (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium?
(Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium has a molecular weight of 1105.21 g/mol, XLogP of -3.83, 34 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium is sourced from PubChem (CID 169492722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).