(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide (PubChem CID 59404558) has the molecular formula C88H131N21O14 and a molecular weight of 1707.15 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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide
PubChem CID	59404558
Molecular Formula	C88H131N21O14
Molecular Weight	1707.15 g/mol
Exact Mass	1706.02
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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)CCNC(=O)CCCCCCCCCCCCCCC)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(C)=O
InChI	InChI=1S/C88H131N21O14/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-30-76(113)95-40-37-77(114)94-38-24-23-28-69(101-85(121)79(90)57(5)8-2)87(123)108-43-41-107(42-44-108)62-33-36-67-65(49-62)86(122)109(55-99-67)53-78(115)100-68(29-25-39-96-88(91)92)80(116)105-73(48-61-52-93-54-98-61)83(119)104-72(46-59-31-34-63(111)35-32-59)82(118)103-71(45-56(3)4)81(117)106-74(50-75(89)112)84(120)102-70(58(6)110)47-60-51-97-66-27-22-21-26-64(60)66/h21-22,26-27,31-36,49,51-52,54-57,68-74,79,97,111H,7-20,23-25,28-30,37-48,50,53,90H2,1-6H3,(H2,89,112)(H,93,98)(H,94,114)(H,95,113)(H,100,115)(H,101,121)(H,102,120)(H,103,118)(H,104,119)(H,105,116)(H,106,117)(H4,91,92,96)/t57-,68-,69-,70-,71-,72-,73-,74-,79-/m0/s1
InChIKey	TVHPGAZDHMKJRH-IVEHIIJMSA-N
XLogP	4.50
TPSA	533.12 Å²
H-Bond Donors	17
H-Bond Acceptors	20
Rotatable Bonds	56
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1707.15
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

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'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide with MolForge

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Related Compounds

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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide (CID 59404558) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)CCNC(=O)CCCCCCCCCCCCCCC)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(C)=O.

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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide?

The InChIKey is TVHPGAZDHMKJRH-IVEHIIJMSA-N. The full InChI is InChI=1S/C88H131N21O14/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-30-76(113)95-40-37-77(114)94-38-24-23-28-69(101-85(121)79(90)57(5)8-2)87(123)108-43-41-107(42-44-108)62-33-36-67-65(49-62)86(122)109(55-99-67)53-78(115)100-68(29-25-39-96-88(91)92)80(116)105-73(48-61-52-93-54-98-61)83(119)104-72(46-59-31-34-63(111)35-32-59)82(118)103-71(45-56(3)4)81(117)106-74(50-75(89)112)84(120)102-70(58(6)110)47-60-51-97-66-27-22-21-26-64(60)66/h21-22,26-27,31-36,49,51-52,54-57,68-74,79,97,111H,7-20,23-25,28-30,37-48,50,53,90H2,1-6H3,(H2,89,112)(H,93,98)(H,94,114)(H,95,113)(H,100,115)(H,101,121)(H,102,120)(H,103,118)(H,104,119)(H,105,116)(H,106,117)(H4,91,92,96)/t57-,68-,69-,70-,71-,72-,73-,74-,79-/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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide?

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-[3-(hexadecanoylamino)propanoylamino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 59404558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).