2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 45272357) has the molecular formula C82H128N24O17 and a molecular weight of 1722.08 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name	2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid
PubChem CID	45272357
Molecular Formula	C82H128N24O17
Molecular Weight	1722.08 g/mol
Exact Mass	1720.99
IUPAC Name	2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILES	[H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
InChI	InChI=1S/C82H128N24O17/c1-42(2)31-53(83)69(112)99-60(35-50-37-91-54-24-17-16-23-52(50)54)74(117)97-56(26-19-29-90-82(86)87)80(123)106-30-20-27-63(106)77(120)105-66(46(9)10)79(122)102-58(33-44(5)6)72(115)100-59(34-49-21-14-13-15-22-49)73(116)101-61(36-51-38-88-41-93-51)75(118)103-62(40-107)76(119)95-48(12)68(111)104-65(45(7)8)78(121)96-55(25-18-28-89-81(84)85)71(114)94-47(11)67(110)98-57(32-43(3)4)70(113)92-39-64(108)109/h13-17,21-24,37-38,41-48,53,55-63,65-66,91,107H,18-20,25-36,39-40,83H2,1-12H3,(H,88,93)(H,92,113)(H,94,114)(H,95,119)(H,96,121)(H,97,117)(H,98,110)(H,99,112)(H,100,115)(H,101,116)(H,102,122)(H,103,118)(H,104,111)(H,105,120)(H,108,109)(H4,84,85,89)(H4,86,87,90)/t47-,48-,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-/m0/s1
InChIKey	ZUWJSXJVRBSMBS-ZXNUQNOGSA-N
XLogP	-2.74
TPSA	650.43 Å²
H-Bond Donors	24
H-Bond Acceptors	20
Rotatable Bonds	51
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.08
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	24
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 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 45272357) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

The InChIKey is ZUWJSXJVRBSMBS-ZXNUQNOGSA-N. The full InChI is InChI=1S/C82H128N24O17/c1-42(2)31-53(83)69(112)99-60(35-50-37-91-54-24-17-16-23-52(50)54)74(117)97-56(26-19-29-90-82(86)87)80(123)106-30-20-27-63(106)77(120)105-66(46(9)10)79(122)102-58(33-44(5)6)72(115)100-59(34-49-21-14-13-15-22-49)73(116)101-61(36-51-38-88-41-93-51)75(118)103-62(40-107)76(119)95-48(12)68(111)104-65(45(7)8)78(121)96-55(25-18-28-89-81(84)85)71(114)94-47(11)67(110)98-57(32-43(3)4)70(113)92-39-64(108)109/h13-17,21-24,37-38,41-48,53,55-63,65-66,91,107H,18-20,25-36,39-40,83H2,1-12H3,(H,88,93)(H,92,113)(H,94,114)(H,95,119)(H,96,121)(H,97,117)(H,98,110)(H,99,112)(H,100,115)(H,101,116)(H,102,122)(H,103,118)(H,104,111)(H,105,120)(H,108,109)(H4,84,85,89)(H4,86,87,90)/t47-,48-,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid?

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 45272357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).