(2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C66H84N16O14 — CID 25088925

About (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 25088925) has the molecular formula C66H84N16O14 and a molecular weight of 1325.50 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 25088925
• Molecular Formula: C66H84N16O14
• Molecular Weight: 1325.50 g/mol
• Exact Mass: 1324.64
• IUPAC Name: (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@](N)(Cc2cccnc2)NC1=O
• InChI: InChI=1S/C66H84N16O14/c1-36(2)26-47-56(87)79-51(62(93)82-25-11-18-53(82)61(92)73-37(3)63(94)95)34-72-54(85)31-50(78-57(88)48(74-38(4)84)29-39-19-21-42-13-5-7-15-44(42)27-39)60(91)81-66(69,32-41-12-9-23-70-33-41)64(96)80-52(35-83)59(90)75-46(17-10-24-71-65(67)68)55(86)77-49(58(89)76-47)30-40-20-22-43-14-6-8-16-45(43)28-40/h5-9,12-16,19-23,27-28,33,36-37,46-53,83H,10-11,17-18,24-26,29-32,34-35,69H2,1-4H3,(H,72,85)(H,73,92)(H,74,84)(H,75,90)(H,76,89)(H,77,86)(H,78,88)(H,79,87)(H,80,96)(H,81,91)(H,94,95)(H4,67,68,71)/t37-,46+,47+,48-,49-,50-,51+,52+,53+,66-/m1/s1
• InChIKey: FWINHICKBDJHAW-OBLKLBQPSA-N
• XLogP: -2.21
• TPSA: 472.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.50
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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 (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 25088925) is (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@](N)(Cc2cccnc2)NC1=O.

What is the InChIKey of (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is FWINHICKBDJHAW-OBLKLBQPSA-N. The full InChI is InChI=1S/C66H84N16O14/c1-36(2)26-47-56(87)79-51(62(93)82-25-11-18-53(82)61(92)73-37(3)63(94)95)34-72-54(85)31-50(78-57(88)48(74-38(4)84)29-39-19-21-42-13-5-7-15-44(42)27-39)60(91)81-66(69,32-41-12-9-23-70-33-41)64(96)80-52(35-83)59(90)75-46(17-10-24-71-65(67)68)55(86)77-49(58(89)76-47)30-40-20-22-43-14-6-8-16-45(43)28-40/h5-9,12-16,19-23,27-28,33,36-37,46-53,83H,10-11,17-18,24-26,29-32,34-35,69H2,1-4H3,(H,72,85)(H,73,92)(H,74,84)(H,75,90)(H,76,89)(H,77,86)(H,78,88)(H,79,87)(H,80,96)(H,81,91)(H,94,95)(H4,67,68,71)/t37-,46+,47+,48-,49-,50-,51+,52+,53+,66-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

(2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 1325.50 g/mol, XLogP of -2.21, 20 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-[(3S,6S,9R,12S,15S,18R,21R)-21-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-18-amino-12-[3-(diaminomethylideneamino)propyl]-15-(hydroxymethyl)-6-(2-methylpropyl)-9-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23-heptaoxo-18-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 25088925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).