2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

C32H52N8O5 — CID 10326645

About 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 10326645) has the molecular formula C32H52N8O5 and a molecular weight of 628.82 g/mol. Its IUPAC name is 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• PubChem CID: 10326645
• Molecular Formula: C32H52N8O5
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.41
• IUPAC Name: 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C32H52N8O5/c1-7-20(6)26-31(45)38-24(17-21-12-9-8-10-13-21)28(42)36-22(14-11-15-35-32(33)34)27(41)39-25(19(4)5)30(44)37-23(16-18(2)3)29(43)40-26/h8-10,12-13,18-20,22-26H,7,11,14-17H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,41)(H,40,43)(H4,33,34,35)/t20-,22+,23-,24-,25+,26+/m0/s1
• InChIKey: NCNJIICILCDYSW-YFKNHNIXSA-N
• XLogP: 0.47
• TPSA: 209.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 10326645) is 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The InChIKey is NCNJIICILCDYSW-YFKNHNIXSA-N. The full InChI is InChI=1S/C32H52N8O5/c1-7-20(6)26-31(45)38-24(17-21-12-9-8-10-13-21)28(42)36-22(14-11-15-35-32(33)34)27(41)39-25(19(4)5)30(44)37-23(16-18(2)3)29(43)40-26/h8-10,12-13,18-20,22-26H,7,11,14-17H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,41)(H,40,43)(H4,33,34,35)/t20-,22+,23-,24-,25+,26+/m0/s1.

What are the key properties of 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine has a molecular weight of 628.82 g/mol, XLogP of 0.47, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is sourced from PubChem (CID 10326645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).