(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]-4,4-dimethylpentanoyl]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

C83H140N22O21S2 — CID 127036762

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]-4,4-dimethylpentanoyl]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]-4,4-dimethylpentanoyl]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 127036762) has the molecular formula C83H140N22O21S2 and a molecular weight of 1846.30 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]-4,4-dimethylpentanoyl]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]-4,4-dimethylpentanoyl]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: 127036762
• Molecular Formula: C83H140N22O21S2
• Molecular Weight: 1846.30 g/mol
• Exact Mass: 1845.00
• 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]-4,4-dimethylpentanoyl]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(CC(C)(C)C)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/C83H140N22O21S2/c1-44(2)36-58(77(121)100-63(43-106)68(86)112)96-79(123)61-39-52-42-105(104-103-52)33-23-20-28-53(71(115)88-46(5)69(113)95-60(38-51-24-16-15-17-25-51)78(122)93-55(73(117)97-61)27-19-22-32-85)91-72(116)54(26-18-21-31-84)92-76(120)59(37-45(3)4)98-80(124)66(48(7)108)101-75(119)57(30-35-128-14)94-74(118)56(29-34-127-13)90-64(111)41-87-70(114)62(40-83(10,11)12)99-81(125)67(49(8)109)102-82(126)65(47(6)107)89-50(9)110/h15-17,24-25,42,44-49,53-63,65-67,106-109H,18-23,26-41,43,84-85H2,1-14H3,(H2,86,112)(H,87,114)(H,88,115)(H,89,110)(H,90,111)(H,91,116)(H,92,120)(H,93,122)(H,94,118)(H,95,113)(H,96,123)(H,97,117)(H,98,124)(H,99,125)(H,100,121)(H,101,119)(H,102,126)/t46-,47+,48+,49+,53-,54-,55-,56-,57-,58-,59-,60-,61+,62?,63-,65-,66-,67-/m0/s1
• InChIKey: XUYVBRSEOWHDIS-KDJKOORZSA-N
• XLogP: -5.41
• TPSA: 672.36 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.30
LogP ≤ 5	-5.41
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]-4,4-dimethylpentanoyl]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]-4,4-dimethylpentanoyl]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 127036762) 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]-4,4-dimethylpentanoyl]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]-4,4-dimethylpentanoyl]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]-4,4-dimethylpentanoyl]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(CC(C)(C)C)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]-4,4-dimethylpentanoyl]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 XUYVBRSEOWHDIS-KDJKOORZSA-N. The full InChI is InChI=1S/C83H140N22O21S2/c1-44(2)36-58(77(121)100-63(43-106)68(86)112)96-79(123)61-39-52-42-105(104-103-52)33-23-20-28-53(71(115)88-46(5)69(113)95-60(38-51-24-16-15-17-25-51)78(122)93-55(73(117)97-61)27-19-22-32-85)91-72(116)54(26-18-21-31-84)92-76(120)59(37-45(3)4)98-80(124)66(48(7)108)101-75(119)57(30-35-128-14)94-74(118)56(29-34-127-13)90-64(111)41-87-70(114)62(40-83(10,11)12)99-81(125)67(49(8)109)102-82(126)65(47(6)107)89-50(9)110/h15-17,24-25,42,44-49,53-63,65-67,106-109H,18-23,26-41,43,84-85H2,1-14H3,(H2,86,112)(H,87,114)(H,88,115)(H,89,110)(H,90,111)(H,91,116)(H,92,120)(H,93,122)(H,94,118)(H,95,113)(H,96,123)(H,97,117)(H,98,124)(H,99,125)(H,100,121)(H,101,119)(H,102,126)/t46-,47+,48+,49+,53-,54-,55-,56-,57-,58-,59-,60-,61+,62?,63-,65-,66-,67-/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]-4,4-dimethylpentanoyl]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]-4,4-dimethylpentanoyl]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 1846.30 g/mol, XLogP of -5.41, 49 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]-4,4-dimethylpentanoyl]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 127036762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).