2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

C30H42N8O7 — CID 10371769

About 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 10371769) has the molecular formula C30H42N8O7 and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• PubChem CID: 10371769
• Molecular Formula: C30H42N8O7
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.32
• IUPAC Name: 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C30H42N8O7/c1-16(2)25-29(45)36-20(8-5-11-33-30(31)32)26(42)34-15-23(39)35-22(14-24(40)41)27(43)37-21(28(44)38-25)13-17-9-10-18-6-3-4-7-19(18)12-17/h3-4,6-7,9-10,12,16,20-22,24-25,40-41H,5,8,11,13-15H2,1-2H3,(H,34,42)(H,35,39)(H,36,45)(H,37,43)(H,38,44)(H4,31,32,33)/t20-,21-,22-,25-/m0/s1
• InChIKey: YVQZIFSUOUZCNB-UEOMBKFZSA-N
• XLogP: -2.14
• TPSA: 250.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 10371769) is 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CC(O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The InChIKey is YVQZIFSUOUZCNB-UEOMBKFZSA-N. The full InChI is InChI=1S/C30H42N8O7/c1-16(2)25-29(45)36-20(8-5-11-33-30(31)32)26(42)34-15-23(39)35-22(14-24(40)41)27(43)37-21(28(44)38-25)13-17-9-10-18-6-3-4-7-19(18)12-17/h3-4,6-7,9-10,12,16,20-22,24-25,40-41H,5,8,11,13-15H2,1-2H3,(H,34,42)(H,35,39)(H,36,45)(H,37,43)(H,38,44)(H4,31,32,33)/t20-,21-,22-,25-/m0/s1.

What are the key properties of 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine has a molecular weight of 626.72 g/mol, XLogP of -2.14, 9 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,8S,11S,14S)-8-(2,2-dihydroxyethyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is sourced from PubChem (CID 10371769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).