(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide

C88H172N18O12 — CID 101145413

IUPAC(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide
SMILESCCCCCCCCC/C=C\CCCCCCC(=O)N(CCCCN(CCCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)CCCCCC/C=C\CCCCCCCCC)CCCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C88H172N18O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-55-79(109)105(67-47-63-97-83(113)77(69-107)103-87(117)75(53-37-43-61-93)101-85(115)73(51-35-41-59-91)99-81(111)71(95)49-33-39-57-89)65-45-46-66-106(80(110)56-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68-48-64-98-84(114)78(70-108)104-88(118)76(54-38-44-62-94)102-86(116)74(52-36-42-60-92)100-82(112)72(96)50-34-40-58-90/h19-22,71-78,107-108H,3-18,23-70,89-96H2,1-2H3,(H,97,113)(H,98,114)(H,99,111)(H,100,112)(H,101,115)(H,102,116)(H,103,117)(H,104,118)/b21-19-,22-20-/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
InChIKeyRDARZKQFAMORQR-UXMDIJLRSA-N
MW1674.46 g/mol
LogP6.83
Rot. Bonds83

About (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide

(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide (PubChem CID 101145413) has the molecular formula C88H172N18O12 and a molecular weight of 1674.46 g/mol. Its IUPAC name is (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide
PubChem CID101145413
Molecular FormulaC88H172N18O12
Molecular Weight1674.46 g/mol
Exact Mass1673.34
IUPAC Name(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide
SMILESCCCCCCCCC/C=C\CCCCCCC(=O)N(CCCCN(CCCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)CCCCCC/C=C\CCCCCCCCC)CCCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C88H172N18O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-55-79(109)105(67-47-63-97-83(113)77(69-107)103-87(117)75(53-37-43-61-93)101-85(115)73(51-35-41-59-91)99-81(111)71(95)49-33-39-57-89)65-45-46-66-106(80(110)56-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68-48-64-98-84(114)78(70-108)104-88(118)76(54-38-44-62-94)102-86(116)74(52-36-42-60-92)100-82(112)72(96)50-34-40-58-90/h19-22,71-78,107-108H,3-18,23-70,89-96H2,1-2H3,(H,97,113)(H,98,114)(H,99,111)(H,100,112)(H,101,115)(H,102,116)(H,103,117)(H,104,118)/b21-19-,22-20-/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
InChIKeyRDARZKQFAMORQR-UXMDIJLRSA-N
XLogP6.83
TPSA522.04 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds83
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001674.46
LogP ≤ 56.83
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide?
The IUPAC name of (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide (CID 101145413) is (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide.
What is the SMILES notation for (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide?
The canonical SMILES for (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide is CCCCCCCCC/C=C\CCCCCCC(=O)N(CCCCN(CCCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)CCCCCC/C=C\CCCCCCCCC)CCCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide?
The InChIKey is RDARZKQFAMORQR-UXMDIJLRSA-N. The full InChI is InChI=1S/C88H172N18O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-55-79(109)105(67-47-63-97-83(113)77(69-107)103-87(117)75(53-37-43-61-93)101-85(115)73(51-35-41-59-91)99-81(111)71(95)49-33-39-57-89)65-45-46-66-106(80(110)56-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68-48-64-98-84(114)78(70-108)104-88(118)76(54-38-44-62-94)102-86(116)74(52-36-42-60-92)100-82(112)72(96)50-34-40-58-90/h19-22,71-78,107-108H,3-18,23-70,89-96H2,1-2H3,(H,97,113)(H,98,114)(H,99,111)(H,100,112)(H,101,115)(H,102,116)(H,103,117)(H,104,118)/b21-19-,22-20-/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1.
What are the key properties of (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide?
(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide has a molecular weight of 1674.46 g/mol, XLogP of 6.83, 83 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide is sourced from PubChem (CID 101145413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).