(2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide

C124H205N31O20 — CID 155535261

About (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide

(2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide (PubChem CID 155535261) has the molecular formula C124H205N31O20 and a molecular weight of 2450.20 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide
• PubChem CID: 155535261
• Molecular Formula: C124H205N31O20
• Molecular Weight: 2450.20 g/mol
• Exact Mass: 2448.60
• IUPAC Name: (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCN)CCCCNC/C=C/CNCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C124H205N31O20/c1-79(2)73-98-120(171)146-91(54-24-34-64-128)112(163)143-90(53-23-33-63-127)111(162)138-83(8)108(159)155-105(81(5)6)124(175)149-96(60-30-40-70-136-72-42-41-71-135-69-39-29-59-95(114(165)144-93(116(167)151-98)56-26-36-66-130)148-122(173)102(77-87-49-19-12-20-50-87)153-123(174)101(76-86-47-17-11-18-48-86)150-109(160)88(133)51-21-31-61-125)115(166)142-89(52-22-32-62-126)110(161)137-78-103(156)140-99(74-84-43-13-9-14-44-84)121(172)147-92(55-25-35-65-129)113(164)145-94(57-27-37-67-131)117(168)152-100(75-85-45-15-10-16-46-85)119(170)139-82(7)107(158)141-97(58-28-38-68-132)118(169)154-104(80(3)4)106(134)157/h9-20,41-50,79-83,88-102,104-105,135-136H,21-40,51-78,125-133H2,1-8H3,(H2,134,157)(H,137,161)(H,138,162)(H,139,170)(H,140,156)(H,141,158)(H,142,166)(H,143,163)(H,144,165)(H,145,164)(H,146,171)(H,147,172)(H,148,173)(H,149,175)(H,150,160)(H,151,167)(H,152,168)(H,153,174)(H,154,169)(H,155,159)/b42-41+/t82-,83-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,104-,105-/m0/s1
• InChIKey: ZAWWQZAFMCCAAA-AHKQWGQUSA-N
• XLogP: -1.87
• TPSA: 854.23 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 31
• Rotatable Bonds: 69
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2450.20
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide?

The IUPAC name of (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide (CID 155535261) is (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide.

What is the SMILES notation for (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide?

The canonical SMILES for (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCN)CCCCNC/C=C/CNCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide?

The InChIKey is ZAWWQZAFMCCAAA-AHKQWGQUSA-N. The full InChI is InChI=1S/C124H205N31O20/c1-79(2)73-98-120(171)146-91(54-24-34-64-128)112(163)143-90(53-23-33-63-127)111(162)138-83(8)108(159)155-105(81(5)6)124(175)149-96(60-30-40-70-136-72-42-41-71-135-69-39-29-59-95(114(165)144-93(116(167)151-98)56-26-36-66-130)148-122(173)102(77-87-49-19-12-20-50-87)153-123(174)101(76-86-47-17-11-18-48-86)150-109(160)88(133)51-21-31-61-125)115(166)142-89(52-22-32-62-126)110(161)137-78-103(156)140-99(74-84-43-13-9-14-44-84)121(172)147-92(55-25-35-65-129)113(164)145-94(57-27-37-67-131)117(168)152-100(75-85-45-15-10-16-46-85)119(170)139-82(7)107(158)141-97(58-28-38-68-132)118(169)154-104(80(3)4)106(134)157/h9-20,41-50,79-83,88-102,104-105,135-136H,21-40,51-78,125-133H2,1-8H3,(H2,134,157)(H,137,161)(H,138,162)(H,139,170)(H,140,156)(H,141,158)(H,142,166)(H,143,163)(H,144,165)(H,145,164)(H,146,171)(H,147,172)(H,148,173)(H,149,175)(H,150,160)(H,151,167)(H,152,168)(H,153,174)(H,154,169)(H,155,159)/b42-41+/t82-,83-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,104-,105-/m0/s1.

What are the key properties of (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide?

(2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide has a molecular weight of 2450.20 g/mol, XLogP of -1.87, 69 rotatable bonds, 31 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide is sourced from PubChem (CID 155535261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).