5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide

C42H58N10O6S — CID 163732817

About 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide

5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide (PubChem CID 163732817) has the molecular formula C42H58N10O6S and a molecular weight of 831.06 g/mol. Its IUPAC name is 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide.

Molecular Properties

• Compound Name: 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide
• PubChem CID: 163732817
• Molecular Formula: C42H58N10O6S
• Molecular Weight: 831.06 g/mol
• Exact Mass: 830.43
• IUPAC Name: 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](C)N(CCCCCCN=C(N)N)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C42H58N10O6S/c1-26-37(54)48-32(12-6-7-13-36(43)44)38(55)49-33(24-28-14-17-29-10-4-5-11-30(29)22-28)39(56)51-35(25-59)40(57)50-34(23-27-15-18-31(53)19-16-27)41(58)52(26)21-9-3-2-8-20-47-42(45)46/h4-5,10-11,14-19,22,26,32-35,53,59H,2-3,6-9,12-13,20-21,23-25H2,1H3,(H3,43,44)(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H4,45,46,47)/t26-,32+,33+,34-,35-/m1/s1
• InChIKey: LBBCOZLZVMLBDJ-LDTKWQAYSA-N
• XLogP: 1.76
• TPSA: 271.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.06
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide?

The IUPAC name of 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide (CID 163732817) is 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide.

What is the SMILES notation for 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide?

The canonical SMILES for 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide is [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](C)N(CCCCCCN=C(N)N)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide?

The InChIKey is LBBCOZLZVMLBDJ-LDTKWQAYSA-N. The full InChI is InChI=1S/C42H58N10O6S/c1-26-37(54)48-32(12-6-7-13-36(43)44)38(55)49-33(24-28-14-17-29-10-4-5-11-30(29)22-28)39(56)51-35(25-59)40(57)50-34(23-27-15-18-31(53)19-16-27)41(58)52(26)21-9-3-2-8-20-47-42(45)46/h4-5,10-11,14-19,22,26,32-35,53,59H,2-3,6-9,12-13,20-21,23-25H2,1H3,(H3,43,44)(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H4,45,46,47)/t26-,32+,33+,34-,35-/m1/s1.

What are the key properties of 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide?

5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide has a molecular weight of 831.06 g/mol, XLogP of 1.76, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]pentanimidamide is sourced from PubChem (CID 163732817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).