(6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide

C85H142N22O21S2 — CID 127037452

About (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide

(6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide (PubChem CID 127037452) has the molecular formula C85H142N22O21S2 and a molecular weight of 1872.34 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide.

Molecular Properties

• Compound Name: (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
• PubChem CID: 127037452
• Molecular Formula: C85H142N22O21S2
• Molecular Weight: 1872.34 g/mol
• Exact Mass: 1871.02
• IUPAC Name: (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
• SMILES: CSCC[C@H](NC(=O)CNC(=O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C85H142N22O21S2/c1-46(2)38-61(80(123)102-66(45-108)71(88)114)98-82(125)65-42-55-44-107(106-105-55)35-23-20-30-56(74(117)90-48(5)72(115)97-64(41-54-26-16-13-17-27-54)81(124)95-58(76(119)99-65)29-19-22-34-87)93-75(118)57(28-18-21-33-86)94-79(122)62(39-47(3)4)100-83(126)69(50(7)110)103-78(121)60(32-37-130-11)96-77(120)59(31-36-129-10)92-67(113)43-89-73(116)63(40-53-24-14-12-15-25-53)101-84(127)70(51(8)111)104-85(128)68(49(6)109)91-52(9)112/h13,16-17,26-27,44,46-51,53,56-66,68-70,108-111H,12,14-15,18-25,28-43,45,86-87H2,1-11H3,(H2,88,114)(H,89,116)(H,90,117)(H,91,112)(H,92,113)(H,93,118)(H,94,122)(H,95,124)(H,96,120)(H,97,115)(H,98,125)(H,99,119)(H,100,126)(H,101,127)(H,102,123)(H,103,121)(H,104,128)/t48-,49+,50+,51+,56-,57-,58-,59-,60-,61-,62-,63?,64-,65+,66-,68-,69-,70-/m0/s1
• InChIKey: NNDKCQVXRNTGHN-LTMRQLBCSA-N
• XLogP: -4.88
• TPSA: 672.36 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 50
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.34
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide?

The IUPAC name of (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide (CID 127037452) is (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide.

What is the SMILES notation for (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide?

The canonical SMILES for (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide is CSCC[C@H](NC(=O)CNC(=O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O.

What is the InChIKey of (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide?

The InChIKey is NNDKCQVXRNTGHN-LTMRQLBCSA-N. The full InChI is InChI=1S/C85H142N22O21S2/c1-46(2)38-61(80(123)102-66(45-108)71(88)114)98-82(125)65-42-55-44-107(106-105-55)35-23-20-30-56(74(117)90-48(5)72(115)97-64(41-54-26-16-13-17-27-54)81(124)95-58(76(119)99-65)29-19-22-34-87)93-75(118)57(28-18-21-33-86)94-79(122)62(39-47(3)4)100-83(126)69(50(7)110)103-78(121)60(32-37-130-11)96-77(120)59(31-36-129-10)92-67(113)43-89-73(116)63(40-53-24-14-12-15-25-53)101-84(127)70(51(8)111)104-85(128)68(49(6)109)91-52(9)112/h13,16-17,26-27,44,46-51,53,56-66,68-70,108-111H,12,14-15,18-25,28-43,45,86-87H2,1-11H3,(H2,88,114)(H,89,116)(H,90,117)(H,91,112)(H,92,113)(H,93,118)(H,94,122)(H,95,124)(H,96,120)(H,97,115)(H,98,125)(H,99,119)(H,100,126)(H,101,127)(H,102,123)(H,103,121)(H,104,128)/t48-,49+,50+,51+,56-,57-,58-,59-,60-,61-,62-,63?,64-,65+,66-,68-,69-,70-/m0/s1.

What are the key properties of (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide?

(6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide has a molecular weight of 1872.34 g/mol, XLogP of -4.88, 50 rotatable bonds, 23 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-15-(4-aminobutyl)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-benzyl-9-methyl-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide is sourced from PubChem (CID 127037452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).