[2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium

C32H45N4O6S+ — CID 143457504

IUPAC[2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium
SMILESCc1sc(CC[C@H](O)/C=C/C2C(ON)CC(ON)C2C/C=C\CCCC(=O)NCCc2cc3cc([OH2+])ccc3[nH]2)cc1O
InChIInChI=1S/C32H44N4O6S/c1-20-29(39)18-25(43-20)11-8-23(37)9-12-27-26(30(41-33)19-31(27)42-34)6-4-2-3-5-7-32(40)35-15-14-22-16-21-17-24(38)10-13-28(21)36-22/h2,4,9-10,12-13,16-18,23,26-27,30-31,36-39H,3,5-8,11,14-15,19,33-34H2,1H3,(H,35,40)/p+1/b4-2-,12-9+/t23-,26?,27?,30?,31?/m0/s1
InChIKeyWDGAZDZFCGFUJV-FFSSRMRVSA-O
MW613.80 g/mol
LogP4.16
Rot. Bonds16

About [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium

[2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium (PubChem CID 143457504) has the molecular formula C32H45N4O6S+ and a molecular weight of 613.80 g/mol. Its IUPAC name is [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium.

Molecular Properties

Compound Name[2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium
PubChem CID143457504
Molecular FormulaC32H45N4O6S+
Molecular Weight613.80 g/mol
Exact Mass613.31
IUPAC Name[2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium
SMILESCc1sc(CC[C@H](O)/C=C/C2C(ON)CC(ON)C2C/C=C\CCCC(=O)NCCc2cc3cc([OH2+])ccc3[nH]2)cc1O
InChIInChI=1S/C32H44N4O6S/c1-20-29(39)18-25(43-20)11-8-23(37)9-12-27-26(30(41-33)19-31(27)42-34)6-4-2-3-5-7-32(40)35-15-14-22-16-21-17-24(38)10-13-28(21)36-22/h2,4,9-10,12-13,16-18,23,26-27,30-31,36-39H,3,5-8,11,14-15,19,33-34H2,1H3,(H,35,40)/p+1/b4-2-,12-9+/t23-,26?,27?,30?,31?/m0/s1
InChIKeyWDGAZDZFCGFUJV-FFSSRMRVSA-O
XLogP4.16
TPSA178.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-[2-(5-methoxy-1H-indol-2-yl)ethyl]hept-5-enamide
CID 71286288
7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 91023068
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide
CID 11713397
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
CID 91511994
methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 91267419
7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 54213489
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 166640031
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
CID 11533332
methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate
CID 58601341
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide
CID 59891448
4-(2-aminoethyl)benzene-1,2-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]hept-5-enamide
CID 11411263
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 158305663

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium?
The IUPAC name of [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium (CID 143457504) is [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium.
What is the SMILES notation for [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium?
The canonical SMILES for [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium is Cc1sc(CC[C@H](O)/C=C/C2C(ON)CC(ON)C2C/C=C\CCCC(=O)NCCc2cc3cc([OH2+])ccc3[nH]2)cc1O.
What is the InChIKey of [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium?
The InChIKey is WDGAZDZFCGFUJV-FFSSRMRVSA-O. The full InChI is InChI=1S/C32H44N4O6S/c1-20-29(39)18-25(43-20)11-8-23(37)9-12-27-26(30(41-33)19-31(27)42-34)6-4-2-3-5-7-32(40)35-15-14-22-16-21-17-24(38)10-13-28(21)36-22/h2,4,9-10,12-13,16-18,23,26-27,30-31,36-39H,3,5-8,11,14-15,19,33-34H2,1H3,(H,35,40)/p+1/b4-2-,12-9+/t23-,26?,27?,30?,31?/m0/s1.
What are the key properties of [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium?
[2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium has a molecular weight of 613.80 g/mol, XLogP of 4.16, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(Z)-7-[3,5-diaminooxy-2-[(E,3S)-3-hydroxy-5-(4-hydroxy-5-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]ethyl]-1H-indol-5-yl]oxidanium is sourced from PubChem (CID 143457504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).