(3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone

C52H58N10O6 — CID 53356132

About (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone

(3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone (PubChem CID 53356132) has the molecular formula C52H58N10O6 and a molecular weight of 919.10 g/mol. Its IUPAC name is (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone
• PubChem CID: 53356132
• Molecular Formula: C52H58N10O6
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.45
• IUPAC Name: (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H]2C[C@H](N)CN2C1=O
• InChI: InChI=1S/C52H58N10O6/c53-21-11-10-20-41-51(67)62-30-36(54)26-46(62)52(68)61-29-33-15-5-4-14-32(33)25-45(61)50(66)60-44(24-35-28-56-40-19-9-7-17-38(35)40)49(65)58-42(22-31-12-2-1-3-13-31)47(63)59-43(48(64)57-41)23-34-27-55-39-18-8-6-16-37(34)39/h1-9,12-19,27-28,36,41-46,55-56H,10-11,20-26,29-30,53-54H2,(H,57,64)(H,58,65)(H,59,63)(H,60,66)/t36-,41-,42+,43-,44-,45-,46+/m0/s1
• InChIKey: BOAZOENCMOMXQJ-RTYXFZMPSA-N
• XLogP: 2.64
• TPSA: 240.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.10
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone?

The IUPAC name of (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone (CID 53356132) is (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone.

What is the SMILES notation for (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone?

The canonical SMILES for (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone is NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H]2C[C@H](N)CN2C1=O.

What is the InChIKey of (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone?

The InChIKey is BOAZOENCMOMXQJ-RTYXFZMPSA-N. The full InChI is InChI=1S/C52H58N10O6/c53-21-11-10-20-41-51(67)62-30-36(54)26-46(62)52(68)61-29-33-15-5-4-14-32(33)25-45(61)50(66)60-44(24-35-28-56-40-19-9-7-17-38(35)40)49(65)58-42(22-31-12-2-1-3-13-31)47(63)59-43(48(64)57-41)23-34-27-55-39-18-8-6-16-37(34)39/h1-9,12-19,27-28,36,41-46,55-56H,10-11,20-26,29-30,53-54H2,(H,57,64)(H,58,65)(H,59,63)(H,60,66)/t36-,41-,42+,43-,44-,45-,46+/m0/s1.

What are the key properties of (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone?

(3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone has a molecular weight of 919.10 g/mol, XLogP of 2.64, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone is sourced from PubChem (CID 53356132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).