(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide

C100H154N24O18 — CID 91442882

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide (PubChem CID 91442882) has the molecular formula C100H154N24O18 and a molecular weight of 1980.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
• PubChem CID: 91442882
• Molecular Formula: C100H154N24O18
• Molecular Weight: 1980.48 g/mol
• Exact Mass: 1979.19
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCCCCC)NC(=O)[C@@H](N)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NC)C(C)C
• InChI: InChI=1S/C100H154N24O18/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-32-84(127)108-43-49-141-51-52-142-50-44-109-86(129)40-39-85(128)107-41-26-25-30-77(115-96(137)88(102)66(7)10-2)99(140)123-47-45-122(46-48-123)70-35-38-75-73(57-70)98(139)124(63-113-75)61-87(130)114-76(31-27-42-110-100(103)104)90(131)119-81(56-69-60-106-62-112-69)93(134)117-79(54-67-33-36-71(125)37-34-67)92(133)116-78(53-64(3)4)91(132)120-82(58-83(101)126)94(135)118-80(95(136)121-89(65(5)6)97(138)105-8)55-68-59-111-74-29-24-23-28-72(68)74/h23-24,28-29,33-38,57,59-60,62-66,76-82,88-89,111,125H,9-22,25-27,30-32,39-56,58,61,102H2,1-8H3,(H2,101,126)(H,105,138)(H,106,112)(H,107,128)(H,108,127)(H,109,129)(H,114,130)(H,115,137)(H,116,133)(H,117,134)(H,118,135)(H,119,131)(H,120,132)(H,121,136)(H4,103,104,110)/t66-,76-,77-,78-,79-,80-,81-,82-,88-,89-/m0/s1
• InChIKey: NCRZUQXSVHKPAW-LTFMXGAASA-N
• XLogP: 3.34
• TPSA: 621.81 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 68
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1980.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide (CID 91442882) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCCCCC)NC(=O)[C@@H](N)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NC)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

The InChIKey is NCRZUQXSVHKPAW-LTFMXGAASA-N. The full InChI is InChI=1S/C100H154N24O18/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-32-84(127)108-43-49-141-51-52-142-50-44-109-86(129)40-39-85(128)107-41-26-25-30-77(115-96(137)88(102)66(7)10-2)99(140)123-47-45-122(46-48-123)70-35-38-75-73(57-70)98(139)124(63-113-75)61-87(130)114-76(31-27-42-110-100(103)104)90(131)119-81(56-69-60-106-62-112-69)93(134)117-79(54-67-33-36-71(125)37-34-67)92(133)116-78(53-64(3)4)91(132)120-82(58-83(101)126)94(135)118-80(95(136)121-89(65(5)6)97(138)105-8)55-68-59-111-74-29-24-23-28-72(68)74/h23-24,28-29,33-38,57,59-60,62-66,76-82,88-89,111,125H,9-22,25-27,30-32,39-56,58,61,102H2,1-8H3,(H2,101,126)(H,105,138)(H,106,112)(H,107,128)(H,108,127)(H,109,129)(H,114,130)(H,115,137)(H,116,133)(H,117,134)(H,118,135)(H,119,131)(H,120,132)(H,121,136)(H4,103,104,110)/t66-,76-,77-,78-,79-,80-,81-,82-,88-,89-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide has a molecular weight of 1980.48 g/mol, XLogP of 3.34, 68 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[4-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 91442882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).