(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+)

C48H62FeN12O8S+2 — CID 134816558

IUPAC(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+)
SMILESC1=CCC=C1.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(C4=CC=CC4)nn3)CN2C1=O.[Fe+2]
InChIInChI=1S/C43H56N12O8S.C5H6.Fe/c1-3-23(2)37-43(63)54-20-26(55-21-32(52-53-55)24-10-4-5-11-24)17-33(54)42(62)50-30(16-25-22-64-34-14-7-6-12-27(25)34)40(60)48-29(38(46)58)13-8-9-15-47-36(57)18-28(44)39(59)49-31(19-35(45)56)41(61)51-37;1-2-4-5-3-1;/h4-7,10,12,14,21-23,26,28-31,33,37H,3,8-9,11,13,15-20,44H2,1-2H3,(H2,45,56)(H2,46,58)(H,47,57)(H,48,60)(H,49,59)(H,50,62)(H,51,61);1-4H,5H2;/q;;+2/t23-,26-,28-,29-,30-,31-,33-,37-;;/m0../s1
InChIKeyPFZFOHQQNIGUIT-PPXWQTGFSA-N
MW1023.01 g/mol
LogP1.08
Rot. Bonds9

About (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+)

(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+) (PubChem CID 134816558) has the molecular formula C48H62FeN12O8S+2 and a molecular weight of 1023.01 g/mol. Its IUPAC name is (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+)
PubChem CID134816558
Molecular FormulaC48H62FeN12O8S+2
Molecular Weight1023.01 g/mol
Exact Mass1022.39
IUPAC Name(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+)
SMILESC1=CCC=C1.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(C4=CC=CC4)nn3)CN2C1=O.[Fe+2]
InChIInChI=1S/C43H56N12O8S.C5H6.Fe/c1-3-23(2)37-43(63)54-20-26(55-21-32(52-53-55)24-10-4-5-11-24)17-33(54)42(62)50-30(16-25-22-64-34-14-7-6-12-27(25)34)40(60)48-29(38(46)58)13-8-9-15-47-36(57)18-28(44)39(59)49-31(19-35(45)56)41(61)51-37;1-2-4-5-3-1;/h4-7,10,12,14,21-23,26,28-31,33,37H,3,8-9,11,13,15-20,44H2,1-2H3,(H2,45,56)(H2,46,58)(H,47,57)(H,48,60)(H,49,59)(H,50,62)(H,51,61);1-4H,5H2;/q;;+2/t23-,26-,28-,29-,30-,31-,33-,37-;;/m0../s1
InChIKeyPFZFOHQQNIGUIT-PPXWQTGFSA-N
XLogP1.08
TPSA308.72 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.01
LogP ≤ 51.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+) (CID 134816558) is (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+) is C1=CCC=C1.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(C4=CC=CC4)nn3)CN2C1=O.[Fe+2].
What is the InChIKey of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is PFZFOHQQNIGUIT-PPXWQTGFSA-N. The full InChI is InChI=1S/C43H56N12O8S.C5H6.Fe/c1-3-23(2)37-43(63)54-20-26(55-21-32(52-53-55)24-10-4-5-11-24)17-33(54)42(62)50-30(16-25-22-64-34-14-7-6-12-27(25)34)40(60)48-29(38(46)58)13-8-9-15-47-36(57)18-28(44)39(59)49-31(19-35(45)56)41(61)51-37;1-2-4-5-3-1;/h4-7,10,12,14,21-23,26,28-31,33,37H,3,8-9,11,13,15-20,44H2,1-2H3,(H2,45,56)(H2,46,58)(H,47,57)(H,48,60)(H,49,59)(H,50,62)(H,51,61);1-4H,5H2;/q;;+2/t23-,26-,28-,29-,30-,31-,33-,37-;;/m0../s1.
What are the key properties of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+)?
(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 1023.01 g/mol, XLogP of 1.08, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 134816558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).