(10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide

C129H207N31O20 — CID 164946944

About (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide

(10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide (PubChem CID 164946944) has the molecular formula C129H207N31O20 and a molecular weight of 2512.27 g/mol. Its IUPAC name is (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide.

Molecular Properties

• Compound Name: (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide
• PubChem CID: 164946944
• Molecular Formula: C129H207N31O20
• Molecular Weight: 2512.27 g/mol
• Exact Mass: 2510.61
• IUPAC Name: (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNCc2cc3cc(c2)CNCCCC[C@@H](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](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCCNC3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C129H207N31O20/c1-81(2)69-103(156-121(172)99(53-25-35-63-134)149-119(170)98(52-24-34-62-133)153-127(178)107(76-89-47-19-12-20-48-89)158-128(179)106(75-88-45-17-11-18-46-88)155-114(165)93(137)49-21-31-59-130)125(176)151-96(50-22-32-60-131)117(168)148-95-57-29-39-67-140-78-91-70-90-71-92(72-91)79-141-68-40-30-58-100(122(173)157-105(74-87-43-15-10-16-44-87)124(175)144-84(7)112(163)146-102(55-27-37-65-136)123(174)159-109(82(3)4)111(138)162)150-118(169)97(51-23-33-61-132)152-126(177)104(73-86-41-13-9-14-42-86)145-108(161)80-142-115(166)94(56-28-38-66-139-77-90)147-120(171)101(54-26-36-64-135)154-129(180)110(83(5)6)160-113(164)85(8)143-116(95)167/h9-20,41-48,70-72,81-85,93-107,109-110,139-141H,21-40,49-69,73-80,130-137H2,1-8H3,(H2,138,162)(H,142,166)(H,143,167)(H,144,175)(H,145,161)(H,146,163)(H,147,171)(H,148,168)(H,149,170)(H,150,169)(H,151,176)(H,152,177)(H,153,178)(H,154,180)(H,155,165)(H,156,172)(H,157,173)(H,158,179)(H,159,174)(H,160,164)/t84-,85-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,109-,110-/m0/s1
• InChIKey: OJSQMHVKVQKOLV-CSNPMXBLSA-N
• XLogP: -0.58
• TPSA: 840.24 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 31
• Rotatable Bonds: 63
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2512.27
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide?

The IUPAC name of (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide (CID 164946944) is (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide.

What is the SMILES notation for (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide?

The canonical SMILES for (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNCc2cc3cc(c2)CNCCCC[C@@H](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](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCCNC3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide?

The InChIKey is OJSQMHVKVQKOLV-CSNPMXBLSA-N. The full InChI is InChI=1S/C129H207N31O20/c1-81(2)69-103(156-121(172)99(53-25-35-63-134)149-119(170)98(52-24-34-62-133)153-127(178)107(76-89-47-19-12-20-48-89)158-128(179)106(75-88-45-17-11-18-46-88)155-114(165)93(137)49-21-31-59-130)125(176)151-96(50-22-32-60-131)117(168)148-95-57-29-39-67-140-78-91-70-90-71-92(72-91)79-141-68-40-30-58-100(122(173)157-105(74-87-43-15-10-16-44-87)124(175)144-84(7)112(163)146-102(55-27-37-65-136)123(174)159-109(82(3)4)111(138)162)150-118(169)97(51-23-33-61-132)152-126(177)104(73-86-41-13-9-14-42-86)145-108(161)80-142-115(166)94(56-28-38-66-139-77-90)147-120(171)101(54-26-36-64-135)154-129(180)110(83(5)6)160-113(164)85(8)143-116(95)167/h9-20,41-48,70-72,81-85,93-107,109-110,139-141H,21-40,49-69,73-80,130-137H2,1-8H3,(H2,138,162)(H,142,166)(H,143,167)(H,144,175)(H,145,161)(H,146,163)(H,147,171)(H,148,168)(H,149,170)(H,150,169)(H,151,176)(H,152,177)(H,153,178)(H,154,180)(H,155,165)(H,156,172)(H,157,173)(H,158,179)(H,159,174)(H,160,164)/t84-,85-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,109-,110-/m0/s1.

What are the key properties of (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide?

(10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide has a molecular weight of 2512.27 g/mol, XLogP of -0.58, 63 rotatable bonds, 31 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S,16S,22S,25S,28S,31S,34S)-34-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(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]-13,25-bis(4-aminobutyl)-16-benzyl-31-methyl-12,15,18,21,24,27,30,33-octaoxo-28-propan-2-yl-5,11,14,17,20,23,26,29,32,39,44-undecazatricyclo[20.20.6.13,41]nonatetraconta-1(42),2,41(49)-triene-10-carboxamide is sourced from PubChem (CID 164946944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).