(6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide

(6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (PubChem CID 126617444) has the molecular formula C53H94N20O14S and a molecular weight of 1267.53 g/mol. Its IUPAC name is (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide.

Molecular Properties

Compound Name	(6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
PubChem CID	126617444
Molecular Formula	C53H94N20O14S
Molecular Weight	1267.53 g/mol
Exact Mass	1266.70
IUPAC Name	(6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
SMILES	C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2cn(nn2)CCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChI	InChI=1S/C53H94N20O14S/c1-31-44(77)69-42(32(2)75)50(83)67-38(29-74)49(82)65-35(46(79)60-19-10-22-86-24-26-87-25-23-85-21-9-18-59-41(76)15-4-3-14-40-43-39(30-88-40)68-53(84)70-43)11-5-6-20-73-28-33(71-72-73)27-34(54)45(78)64-37(13-8-17-62-52(57)58)48(81)66-36(47(80)63-31)12-7-16-61-51(55)56/h28,31-32,34-40,42-43,74-75H,3-27,29-30,54H2,1-2H3,(H,59,76)(H,60,79)(H,63,80)(H,64,78)(H,65,82)(H,66,81)(H,67,83)(H,69,77)(H4,55,56,61)(H4,57,58,62)(H2,68,70,84)/t31-,32+,34-,35-,36-,37-,38-,39+,40?,42-,43+/m0/s1
InChIKey	MMFNNWHDDRYHDX-NWYYIJGCSA-N
XLogP	-6.47
TPSA	527.61 Å²
H-Bond Donors	17
H-Bond Acceptors	21
Rotatable Bonds	30
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.53
LogP ≤ 5	-6.47
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The IUPAC name of (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (CID 126617444) is (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide.

What is the SMILES notation for (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The canonical SMILES for (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide is C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2cn(nn2)CCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The InChIKey is MMFNNWHDDRYHDX-NWYYIJGCSA-N. The full InChI is InChI=1S/C53H94N20O14S/c1-31-44(77)69-42(32(2)75)50(83)67-38(29-74)49(82)65-35(46(79)60-19-10-22-86-24-26-87-25-23-85-21-9-18-59-41(76)15-4-3-14-40-43-39(30-88-40)68-53(84)70-43)11-5-6-20-73-28-33(71-72-73)27-34(54)45(78)64-37(13-8-17-62-52(57)58)48(81)66-36(47(80)63-31)12-7-16-61-51(55)56/h28,31-32,34-40,42-43,74-75H,3-27,29-30,54H2,1-2H3,(H,59,76)(H,60,79)(H,63,80)(H,64,78)(H,65,82)(H,66,81)(H,67,83)(H,69,77)(H4,55,56,61)(H4,57,58,62)(H2,68,70,84)/t31-,32+,34-,35-,36-,37-,38-,39+,40?,42-,43+/m0/s1.

What are the key properties of (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

Where does this data come from?

All data for (6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide is sourced from PubChem (CID 126617444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).