(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide

Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C83H122N20O15 — CID 51351272

IUPAC(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide

SMILES[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)[C@H](C)CC)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(N)=O)C(=O)NC(C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)C

InChIInChI=1S/C83H122N20O15/c1-9-50(8)70(103-72(108)56(85)38-47(2)3)82(118)96-58(33-23-37-90-83(88)89)73(109)92-45-68(106)93-62(39-48(4)5)76(112)98-63(41-52-26-15-11-16-27-52)77(113)94-59(32-21-22-36-84)74(110)101-66(46-104)80(116)99-64(42-53-28-17-12-18-29-53)78(114)100-65(43-54-44-91-57-31-20-19-30-55(54)57)79(115)95-60(34-35-67(86)105)75(111)102-69(49(6)7)81(117)97-61(71(87)107)40-51-24-13-10-14-25-51/h10-20,24-31,44,47-50,56,58-66,69-70,91,104H,9,21-23,32-43,45-46,84-85H2,1-8H3,(H2,86,105)(H2,87,107)(H,92,109)(H,93,106)(H,94,113)(H,95,115)(H,96,118)(H,97,117)(H,98,112)(H,99,116)(H,100,114)(H,101,110)(H,102,111)(H,103,108)(H4,88,89,90)/t50-,56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,69?,70-/m1/s1

InChIKeyNGMUKDUUYNQIJK-QLBONVERSA-N

MW1640.01 g/mol

LogP-0.86

Rot. Bonds52

About (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide (PubChem CID 51351272) has the molecular formula C83H122N20O15 and a molecular weight of 1640.01 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide.

Molecular Properties

Compound Name	(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
PubChem CID	51351272
Molecular Formula	C83H122N20O15
Molecular Weight	1640.01 g/mol
Exact Mass	1638.94
IUPAC Name	(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
SMILES	[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)[C@H](C)CC)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(N)=O)C(=O)NC(C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)C
InChI	InChI=1S/C83H122N20O15/c1-9-50(8)70(103-72(108)56(85)38-47(2)3)82(118)96-58(33-23-37-90-83(88)89)73(109)92-45-68(106)93-62(39-48(4)5)76(112)98-63(41-52-26-15-11-16-27-52)77(113)94-59(32-21-22-36-84)74(110)101-66(46-104)80(116)99-64(42-53-28-17-12-18-29-53)78(114)100-65(43-54-44-91-57-31-20-19-30-55(54)57)79(115)95-60(34-35-67(86)105)75(111)102-69(49(6)7)81(117)97-61(71(87)107)40-51-24-13-10-14-25-51/h10-20,24-31,44,47-50,56,58-66,69-70,91,104H,9,21-23,32-43,45-46,84-85H2,1-8H3,(H2,86,105)(H2,87,107)(H,92,109)(H,93,106)(H,94,113)(H,95,115)(H,96,118)(H,97,117)(H,98,112)(H,99,116)(H,100,114)(H,101,110)(H,102,111)(H,103,108)(H4,88,89,90)/t50-,56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,69?,70-/m1/s1
InChIKey	NGMUKDUUYNQIJK-QLBONVERSA-N
XLogP	-0.86
TPSA	585.34 Å²
H-Bond Donors	21
H-Bond Acceptors	18
Rotatable Bonds	52
Heavy Atoms	118
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.01
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	18

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 (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide (CID 51351272) is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide is [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)[C@H](C)CC)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(N)=O)C(=O)NC(C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)C.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide?

The InChIKey is NGMUKDUUYNQIJK-QLBONVERSA-N. The full InChI is InChI=1S/C83H122N20O15/c1-9-50(8)70(103-72(108)56(85)38-47(2)3)82(118)96-58(33-23-37-90-83(88)89)73(109)92-45-68(106)93-62(39-48(4)5)76(112)98-63(41-52-26-15-11-16-27-52)77(113)94-59(32-21-22-36-84)74(110)101-66(46-104)80(116)99-64(42-53-28-17-12-18-29-53)78(114)100-65(43-54-44-91-57-31-20-19-30-55(54)57)79(115)95-60(34-35-67(86)105)75(111)102-69(49(6)7)81(117)97-61(71(87)107)40-51-24-13-10-14-25-51/h10-20,24-31,44,47-50,56,58-66,69-70,91,104H,9,21-23,32-43,45-46,84-85H2,1-8H3,(H2,86,105)(H2,87,107)(H,92,109)(H,93,106)(H,94,113)(H,95,115)(H,96,118)(H,97,117)(H,98,112)(H,99,116)(H,100,114)(H,101,110)(H,102,111)(H,103,108)(H4,88,89,90)/t50-,56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,69?,70-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide?

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide is sourced from PubChem (CID 51351272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).