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

C63H91N19O15S — CID 155331050

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

(6S,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (PubChem CID 155331050) has the molecular formula C63H91N19O15S and a molecular weight of 1386.61 g/mol. Its IUPAC name is (6S,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-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,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
• PubChem CID: 155331050
• Molecular Formula: C63H91N19O15S
• Molecular Weight: 1386.61 g/mol
• Exact Mass: 1385.67
• IUPAC Name: (6S,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
• SMILES: Cn1cc(C[C@H]2NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC2=O)c2ccccc21
• InChI: InChI=1S/C63H91N19O15S/c1-81-32-38(40-14-5-6-17-49(40)81)29-44-58(90)71-41(55(65)87)15-9-10-22-82-33-39(79-80-82)30-45(70-53(86)35-97-27-26-96-25-24-95-23-21-68-52(85)19-8-7-18-50-54-48(36-98-50)77-63(94)78-54)59(91)75-46(31-51(64)84)60(92)76-47(34-83)61(93)73-43(28-37-12-3-2-4-13-37)57(89)72-42(56(88)74-44)16-11-20-69-62(66)67/h2-6,12-14,17,32-33,41-48,50,54,83H,7-11,15-16,18-31,34-36H2,1H3,(H2,64,84)(H2,65,87)(H,68,85)(H,70,86)(H,71,90)(H,72,89)(H,73,93)(H,74,88)(H,75,91)(H,76,92)(H4,66,67,69)(H2,77,78,94)/t41-,42+,43+,44+,45-,46+,47+,48?,50?,54?/m0/s1
• InChIKey: SXOJRUGWWWTEIA-PHTTTYEOSA-N
• XLogP: -4.33
• TPSA: 508.07 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.61
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	15
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'}

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-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,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (CID 155331050) is (6S,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-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,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-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,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide is Cn1cc(C[C@H]2NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC2=O)c2ccccc21.

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

The InChIKey is SXOJRUGWWWTEIA-PHTTTYEOSA-N. The full InChI is InChI=1S/C63H91N19O15S/c1-81-32-38(40-14-5-6-17-49(40)81)29-44-58(90)71-41(55(65)87)15-9-10-22-82-33-39(79-80-82)30-45(70-53(86)35-97-27-26-96-25-24-95-23-21-68-52(85)19-8-7-18-50-54-48(36-98-50)77-63(94)78-54)59(91)75-46(31-51(64)84)60(92)76-47(34-83)61(93)73-43(28-37-12-3-2-4-13-37)57(89)72-42(56(88)74-44)16-11-20-69-62(66)67/h2-6,12-14,17,32-33,41-48,50,54,83H,7-11,15-16,18-31,34-36H2,1H3,(H2,64,84)(H2,65,87)(H,68,85)(H,70,86)(H,71,90)(H,72,89)(H,73,93)(H,74,88)(H,75,91)(H,76,92)(H4,66,67,69)(H2,77,78,94)/t41-,42+,43+,44+,45-,46+,47+,48?,50?,54?/m0/s1.

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

(6S,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide has a molecular weight of 1386.61 g/mol, XLogP of -4.33, 29 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-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 155331050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).