2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide

C51H64N12O9 — CID 122178153

About 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide

2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide (PubChem CID 122178153) has the molecular formula C51H64N12O9 and a molecular weight of 989.15 g/mol. Its IUPAC name is 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide
• PubChem CID: 122178153
• Molecular Formula: C51H64N12O9
• Molecular Weight: 989.15 g/mol
• Exact Mass: 988.49
• IUPAC Name: 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide
• SMILES: C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2Cc3ccccc3CN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C51H64N12O9/c1-30-43(65)60-38(26-32-15-6-3-7-16-32)49(71)62-24-12-21-40(62)50(72)61-23-11-20-39(61)46(68)57-35(19-10-22-55-51(53)54)48(70)63-29-34-18-9-8-17-33(34)27-41(63)47(69)59-36(25-31-13-4-2-5-14-31)45(67)58-37(28-42(52)64)44(66)56-30/h2-9,13-18,30,35-41H,10-12,19-29H2,1H3,(H2,52,64)(H,56,66)(H,57,68)(H,58,67)(H,59,69)(H,60,65)(H4,53,54,55)/t30-,35-,36-,37-,38-,39-,40+,41?/m0/s1
• InChIKey: RXQAGDOJMLRTAF-HMHDQFTJSA-N
• XLogP: -1.21
• TPSA: 313.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.15
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide?

The IUPAC name of 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide (CID 122178153) is 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide.

What is the SMILES notation for 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide?

The canonical SMILES for 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide is C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2Cc3ccccc3CN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide?

The InChIKey is RXQAGDOJMLRTAF-HMHDQFTJSA-N. The full InChI is InChI=1S/C51H64N12O9/c1-30-43(65)60-38(26-32-15-6-3-7-16-32)49(71)62-24-12-21-40(62)50(72)61-23-11-20-39(61)46(68)57-35(19-10-22-55-51(53)54)48(70)63-29-34-18-9-8-17-33(34)27-41(63)47(69)59-36(25-31-13-4-2-5-14-31)45(67)58-37(28-42(52)64)44(66)56-30/h2-9,13-18,30,35-41H,10-12,19-29H2,1H3,(H2,52,64)(H,56,66)(H,57,68)(H,58,67)(H,59,69)(H,60,65)(H4,53,54,55)/t30-,35-,36-,37-,38-,39-,40+,41?/m0/s1.

What are the key properties of 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide?

2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide has a molecular weight of 989.15 g/mol, XLogP of -1.21, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide is sourced from PubChem (CID 122178153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).