(2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid

C95H141N23O19 — CID 59404564

About (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid (PubChem CID 59404564) has the molecular formula C95H141N23O19 and a molecular weight of 1909.31 g/mol. Its IUPAC name is (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59404564
• Molecular Formula: C95H141N23O19
• Molecular Weight: 1909.31 g/mol
• Exact Mass: 1908.08
• IUPAC Name: (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)O)NC(=O)[C@@H](N)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)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)NC
• InChI: InChI=1S/C95H141N23O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-30-80(122)108-72(94(136)137)38-40-81(123)109-71(93(134)135)37-39-79(121)102-41-24-23-28-70(110-90(131)83(97)59(5)8-2)92(133)117-45-43-116(44-46-117)63-33-36-68-66(51-63)91(132)118(57-106-68)55-82(124)107-69(29-25-42-103-95(98)99)85(126)114-76(50-62-54-101-56-105-62)88(129)112-74(48-60-31-34-64(119)35-32-60)87(128)111-73(47-58(3)4)86(127)115-77(52-78(96)120)89(130)113-75(84(125)100-6)49-61-53-104-67-27-22-21-26-65(61)67/h21-22,26-27,31-36,51,53-54,56-59,69-77,83,104,119H,7-20,23-25,28-30,37-50,52,55,97H2,1-6H3,(H2,96,120)(H,100,125)(H,101,105)(H,102,121)(H,107,124)(H,108,122)(H,109,123)(H,110,131)(H,111,128)(H,112,129)(H,113,130)(H,114,126)(H,115,127)(H,134,135)(H,136,137)(H4,98,99,103)/t59-,69-,70-,71-,72-,73-,74-,75-,76-,77-,83-/m0/s1
• InChIKey: CQBUCGHZKHSIAJ-WCTHZUGPSA-N
• XLogP: 2.85
• TPSA: 648.85 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 63
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.31
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

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)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid (CID 59404564) is (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)O)NC(=O)[C@@H](N)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1c[nH]cn1)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)NC.

What is the InChIKey of (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is CQBUCGHZKHSIAJ-WCTHZUGPSA-N. The full InChI is InChI=1S/C95H141N23O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-30-80(122)108-72(94(136)137)38-40-81(123)109-71(93(134)135)37-39-79(121)102-41-24-23-28-70(110-90(131)83(97)59(5)8-2)92(133)117-45-43-116(44-46-117)63-33-36-68-66(51-63)91(132)118(57-106-68)55-82(124)107-69(29-25-42-103-95(98)99)85(126)114-76(50-62-54-101-56-105-62)88(129)112-74(48-60-31-34-64(119)35-32-60)87(128)111-73(47-58(3)4)86(127)115-77(52-78(96)120)89(130)113-75(84(125)100-6)49-61-53-104-67-27-22-21-26-65(61)67/h21-22,26-27,31-36,51,53-54,56-59,69-77,83,104,119H,7-20,23-25,28-30,37-50,52,55,97H2,1-6H3,(H2,96,120)(H,100,125)(H,101,105)(H,102,121)(H,107,124)(H,108,122)(H,109,123)(H,110,131)(H,111,128)(H,112,129)(H,113,130)(H,114,126)(H,115,127)(H,134,135)(H,136,137)(H4,98,99,103)/t59-,69-,70-,71-,72-,73-,74-,75-,76-,77-,83-/m0/s1.

What are the key properties of (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1909.31 g/mol, XLogP of 2.85, 63 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(5S)-6-[4-[3-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59404564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).