[(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium

C29H38N7O3S+ — CID 137347918

IUPAC[(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N21)[C@H](O)c1nc2ccccc2s1
InChIInChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/p+1/t19-,21+,22+,24+,29+/m1/s1
InChIKeyDKILHAQNHIMEGI-ICSWELKVSA-O
MW564.74 g/mol
LogP0.04
Rot. Bonds10

About [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium

[(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium (PubChem CID 137347918) has the molecular formula C29H38N7O3S+ and a molecular weight of 564.74 g/mol. Its IUPAC name is [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium
PubChem CID137347918
Molecular FormulaC29H38N7O3S+
Molecular Weight564.74 g/mol
Exact Mass564.28
IUPAC Name[(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N21)[C@H](O)c1nc2ccccc2s1
InChIInChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/p+1/t19-,21+,22+,24+,29+/m1/s1
InChIKeyDKILHAQNHIMEGI-ICSWELKVSA-O
XLogP0.04
TPSA174.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium (CID 137347918) is [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium is NC(N)=[NH+]CCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N21)[C@H](O)c1nc2ccccc2s1.
What is the InChIKey of [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium?
The InChIKey is DKILHAQNHIMEGI-ICSWELKVSA-O. The full InChI is InChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/p+1/t19-,21+,22+,24+,29+/m1/s1.
What are the key properties of [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium?
[(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium has a molecular weight of 564.74 g/mol, XLogP of 0.04, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-[[(3S,6S,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carbonyl]amino]-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 137347918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).