N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide

C52H79N9O13S2 — CID 155526404

IUPACN-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCNC(=S)NCCCCCCNC(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C52H79N9O13S2/c53-22-32-41(64)43(66)38(57)49(69-32)72-46-31(56)21-30(55)40(63)48(46)74-51-45(68)47(73-50-39(58)44(67)42(65)33(23-54)70-50)34(71-51)24-76-20-19-61-52(75)60-18-4-2-1-3-17-59-35(62)10-6-7-25-11-12-28-14-13-26-8-5-9-27-15-16-29(25)37(28)36(26)27/h5,8-9,11-16,30-34,38-51,63-68H,1-4,6-7,10,17-24,53-58H2,(H,59,62)(H2,60,61,75)/t30-,31+,32-,33+,34-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+/m1/s1
InChIKeyVTPHIIBGXJKLLV-XQZNBYCCSA-N
MW1102.39 g/mol
LogP-2.09
Rot. Bonds24

About N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide

N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide (PubChem CID 155526404) has the molecular formula C52H79N9O13S2 and a molecular weight of 1102.39 g/mol. Its IUPAC name is N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide
PubChem CID155526404
Molecular FormulaC52H79N9O13S2
Molecular Weight1102.39 g/mol
Exact Mass1101.52
IUPAC NameN-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCNC(=S)NCCCCCCNC(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C52H79N9O13S2/c53-22-32-41(64)43(66)38(57)49(69-32)72-46-31(56)21-30(55)40(63)48(46)74-51-45(68)47(73-50-39(58)44(67)42(65)33(23-54)70-50)34(71-51)24-76-20-19-61-52(75)60-18-4-2-1-3-17-59-35(62)10-6-7-25-11-12-28-14-13-26-8-5-9-27-15-16-29(25)37(28)36(26)27/h5,8-9,11-16,30-34,38-51,63-68H,1-4,6-7,10,17-24,53-58H2,(H,59,62)(H2,60,61,75)/t30-,31+,32-,33+,34-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+/m1/s1
InChIKeyVTPHIIBGXJKLLV-XQZNBYCCSA-N
XLogP-2.09
TPSA386.04 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.39
LogP ≤ 5-2.09
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide?
The IUPAC name of N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide (CID 155526404) is N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide?
The canonical SMILES for N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCNC(=S)NCCCCCCNC(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide?
The InChIKey is VTPHIIBGXJKLLV-XQZNBYCCSA-N. The full InChI is InChI=1S/C52H79N9O13S2/c53-22-32-41(64)43(66)38(57)49(69-32)72-46-31(56)21-30(55)40(63)48(46)74-51-45(68)47(73-50-39(58)44(67)42(65)33(23-54)70-50)34(71-51)24-76-20-19-61-52(75)60-18-4-2-1-3-17-59-35(62)10-6-7-25-11-12-28-14-13-26-8-5-9-27-15-16-29(25)37(28)36(26)27/h5,8-9,11-16,30-34,38-51,63-68H,1-4,6-7,10,17-24,53-58H2,(H,59,62)(H2,60,61,75)/t30-,31+,32-,33+,34-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+/m1/s1.
What are the key properties of N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide?
N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide has a molecular weight of 1102.39 g/mol, XLogP of -2.09, 24 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methylsulfanyl]ethylcarbamothioylamino]hexyl]-4-pyren-1-ylbutanamide is sourced from PubChem (CID 155526404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).