2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine

C58H85N19O12S2 — CID 101026538

About 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine

2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine (PubChem CID 101026538) has the molecular formula C58H85N19O12S2 and a molecular weight of 1304.57 g/mol. Its IUPAC name is 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine
• PubChem CID: 101026538
• Molecular Formula: C58H85N19O12S2
• Molecular Weight: 1304.57 g/mol
• Exact Mass: 1303.61
• IUPAC Name: 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CSC(C)(C)N2C(=O)CNC1=O
• InChI: InChI=1S/C58H85N19O12S2/c1-6-31(2)46-55(89)67-27-45(80)77-43(29-91-58(77,4)5)54(88)66-26-44(79)70-37(14-10-20-64-56(59)60)48(82)69-32(3)47(81)72-39(22-33-12-8-7-9-13-33)51(85)75-42(28-90)53(87)73-40(23-34-16-18-36(78)19-17-34)50(84)71-38(15-11-21-65-57(61)62)49(83)74-41(52(86)76-46)24-35-25-63-30-68-35/h7-9,12-13,16-19,25,30-32,37-43,46,78,90H,6,10-11,14-15,20-24,26-29H2,1-5H3,(H,63,68)(H,66,88)(H,67,89)(H,69,82)(H,70,79)(H,71,84)(H,72,81)(H,73,87)(H,74,83)(H,75,85)(H,76,86)(H4,59,60,64)(H4,61,62,65)/t31-,32-,37-,38-,39-,40-,41-,42-,43-,46-/m0/s1
• InChIKey: OTEOZDKUWLZGSX-XLEGOOCOSA-N
• XLogP: -3.95
• TPSA: 489.02 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.57
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine (CID 101026538) is 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CSC(C)(C)N2C(=O)CNC1=O.

What is the InChIKey of 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine?

The InChIKey is OTEOZDKUWLZGSX-XLEGOOCOSA-N. The full InChI is InChI=1S/C58H85N19O12S2/c1-6-31(2)46-55(89)67-27-45(80)77-43(29-91-58(77,4)5)54(88)66-26-44(79)70-37(14-10-20-64-56(59)60)48(82)69-32(3)47(81)72-39(22-33-12-8-7-9-13-33)51(85)75-42(28-90)53(87)73-40(23-34-16-18-36(78)19-17-34)50(84)71-38(15-11-21-65-57(61)62)49(83)74-41(52(86)76-46)24-35-25-63-30-68-35/h7-9,12-13,16-19,25,30-32,37-43,46,78,90H,6,10-11,14-15,20-24,26-29H2,1-5H3,(H,63,68)(H,66,88)(H,67,89)(H,69,82)(H,70,79)(H,71,84)(H,72,81)(H,73,87)(H,74,83)(H,75,85)(H,76,86)(H4,59,60,64)(H4,61,62,65)/t31-,32-,37-,38-,39-,40-,41-,42-,43-,46-/m0/s1.

What are the key properties of 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine?

2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine has a molecular weight of 1304.57 g/mol, XLogP of -3.95, 17 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6S,9S,12S,15S,18R,21S,24S,27S,33R)-21-benzyl-6-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-24,36,36-trimethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18-(sulfanylmethyl)-35-thia-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-27-yl]propyl]guanidine is sourced from PubChem (CID 101026538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).