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

C81H136N22O22S — CID 127036768

About (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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 127036768) has the molecular formula C81H136N22O22S and a molecular weight of 1802.18 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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: 127036768
• Molecular Formula: C81H136N22O22S
• Molecular Weight: 1802.18 g/mol
• Exact Mass: 1800.99
• IUPAC Name: (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C81H136N22O22S/c1-14-43(6)62(97-81(125)66(48(11)108)100-80(124)63(45(8)105)87-49(12)109)77(121)85-38-61(110)88-55(29-33-126-13)70(114)89-54-28-20-23-32-103-39-51(101-102-103)37-59(93-69(113)52(26-18-21-30-82)90-74(118)56(34-41(2)3)94-78(122)64(46(9)106)99-72(54)116)73(117)86-44(7)68(112)92-58(36-50-24-16-15-17-25-50)76(120)91-53(27-19-22-31-83)71(115)98-65(47(10)107)79(123)95-57(35-42(4)5)75(119)96-60(40-104)67(84)111/h15-17,24-25,39,41-48,52-60,62-66,104-108H,14,18-23,26-38,40,82-83H2,1-13H3,(H2,84,111)(H,85,121)(H,86,117)(H,87,109)(H,88,110)(H,89,114)(H,90,118)(H,91,120)(H,92,112)(H,93,113)(H,94,122)(H,95,123)(H,96,119)(H,97,125)(H,98,115)(H,99,116)(H,100,124)/t43-,44-,45+,46+,47+,48+,52-,53-,54-,55-,56-,57-,58-,59+,60-,62-,63-,64-,65-,66-/m0/s1
• InChIKey: VJTOGOYUUBCPJL-JWZQQHIBSA-N
• XLogP: -7.17
• TPSA: 692.59 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 28
• Rotatable Bonds: 48
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.18
LogP ≤ 5	-7.17
H-Bond Donors ≤ 5	24
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-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide (CID 127036768) is (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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 VJTOGOYUUBCPJL-JWZQQHIBSA-N. The full InChI is InChI=1S/C81H136N22O22S/c1-14-43(6)62(97-81(125)66(48(11)108)100-80(124)63(45(8)105)87-49(12)109)77(121)85-38-61(110)88-55(29-33-126-13)70(114)89-54-28-20-23-32-103-39-51(101-102-103)37-59(93-69(113)52(26-18-21-30-82)90-74(118)56(34-41(2)3)94-78(122)64(46(9)106)99-72(54)116)73(117)86-44(7)68(112)92-58(36-50-24-16-15-17-25-50)76(120)91-53(27-19-22-31-83)71(115)98-65(47(10)107)79(123)95-57(35-42(4)5)75(119)96-60(40-104)67(84)111/h15-17,24-25,39,41-48,52-60,62-66,104-108H,14,18-23,26-38,40,82-83H2,1-13H3,(H2,84,111)(H,85,121)(H,86,117)(H,87,109)(H,88,110)(H,89,114)(H,90,118)(H,91,120)(H,92,112)(H,93,113)(H,94,122)(H,95,123)(H,96,119)(H,97,125)(H,98,115)(H,99,116)(H,100,124)/t43-,44-,45+,46+,47+,48+,52-,53-,54-,55-,56-,57-,58-,59+,60-,62-,63-,64-,65-,66-/m0/s1.

What are the key properties of (6S,9S,12S,15S,18R)-6-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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 1802.18 g/mol, XLogP of -7.17, 48 rotatable bonds, 24 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-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-15-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-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 127036768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).