(2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid

C64H80N16O12 — CID 71582339

About (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid

(2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid (PubChem CID 71582339) has the molecular formula C64H80N16O12 and a molecular weight of 1265.44 g/mol. Its IUPAC name is (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid.

Molecular Properties

• Compound Name: (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid
• PubChem CID: 71582339
• Molecular Formula: C64H80N16O12
• Molecular Weight: 1265.44 g/mol
• Exact Mass: 1264.61
• IUPAC Name: (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
• InChI: InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: BCYVAJKIAWNFPS-WBVBMDTLSA-N
• XLogP: 0.35
• TPSA: 375.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.44
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid?

The IUPAC name of (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid (CID 71582339) is (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid.

What is the SMILES notation for (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid?

The canonical SMILES for (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C.

What is the InChIKey of (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid?

The InChIKey is BCYVAJKIAWNFPS-WBVBMDTLSA-N. The full InChI is InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid?

(2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid has a molecular weight of 1265.44 g/mol, XLogP of 0.35, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid is sourced from PubChem (CID 71582339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).