(2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 148949148) has the molecular formula C82H128N24O20S2 and a molecular weight of 1834.21 g/mol. Its IUPAC name is (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name	(2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID	148949148
Molecular Formula	C82H128N24O20S2
Molecular Weight	1834.21 g/mol
Exact Mass	1832.92
IUPAC Name	(2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid
SMILES	[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCC(N)=O)CC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)CN)C(=O)C[C@H](CC(C)C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChI	InChI=1S/C82H128N24O20S2/c1-4-5-17-57-73(118)104-62(76(121)102-60(80(125)126)35-48-15-7-6-8-16-48)45-128-127-44-61(75(120)101-59(38-51-40-90-46-96-51)74(119)98-56(18-9-10-29-83)72(117)95-43-69(114)105-32-13-21-63(105)77(122)99-57)103-71(116)50(34-47(2)3)37-65(110)55(19-11-30-91-81(86)87)97-78(123)64-22-14-33-106(64)79(124)58(20-12-31-92-82(88)89)100-70(115)49(23-26-66(85)111)36-54(109)42-94-68(113)28-25-53(108)41-93-67(112)27-24-52(107)39-84/h6-8,15-16,40,46-47,49-50,55-64H,4-5,9-14,17-39,41-45,83-84H2,1-3H3,(H2,85,111)(H,90,96)(H,93,112)(H,94,113)(H,95,117)(H,97,123)(H,98,119)(H,99,122)(H,100,115)(H,101,120)(H,102,121)(H,103,116)(H,104,118)(H,125,126)(H4,86,87,91)(H4,88,89,92)/t49-,50-,55+,56-,57+,58+,59-,60+,61+,62+,63-,64+/m0/s1
InChIKey	PPNASNBRSUSSCZ-RSJGLIEJSA-N
XLogP	-4.15
TPSA	713.91 Å²
H-Bond Donors	22
H-Bond Acceptors	26
Rotatable Bonds	50
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.21
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid (CID 148949148) is (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCC(N)=O)CC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)CN)C(=O)C[C@H](CC(C)C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is PPNASNBRSUSSCZ-RSJGLIEJSA-N. The full InChI is InChI=1S/C82H128N24O20S2/c1-4-5-17-57-73(118)104-62(76(121)102-60(80(125)126)35-48-15-7-6-8-16-48)45-128-127-44-61(75(120)101-59(38-51-40-90-46-96-51)74(119)98-56(18-9-10-29-83)72(117)95-43-69(114)105-32-13-21-63(105)77(122)99-57)103-71(116)50(34-47(2)3)37-65(110)55(19-11-30-91-81(86)87)97-78(123)64-22-14-33-106(64)79(124)58(20-12-31-92-82(88)89)100-70(115)49(23-26-66(85)111)36-54(109)42-94-68(113)28-25-53(108)41-93-67(112)27-24-52(107)39-84/h6-8,15-16,40,46-47,49-50,55-64H,4-5,9-14,17-39,41-45,83-84H2,1-3H3,(H2,85,111)(H,90,96)(H,93,112)(H,94,113)(H,95,117)(H,97,123)(H,98,119)(H,99,122)(H,100,115)(H,101,120)(H,102,121)(H,103,116)(H,104,118)(H,125,126)(H4,86,87,91)(H4,88,89,92)/t49-,50-,55+,56-,57+,58+,59-,60+,61+,62+,63-,64+/m0/s1.

What are the key properties of (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid?

Where does this data come from?

All data for (2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 148949148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).