2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 171990355) has the molecular formula C79H105N19O23 and a molecular weight of 1688.82 g/mol. Its IUPAC name is 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name	2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID	171990355
Molecular Formula	C79H105N19O23
Molecular Weight	1688.82 g/mol
Exact Mass	1687.76
IUPAC Name	2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	[H]/N=C(\N)NCCCC(NC(C)=O)C(=O)NC(CC(N)=O)C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCCCNC(=O)CCC(C(=O)NC(Cc3ccc(O)cc3)C(=O)O)NC(=O)C3CCC(=O)OCC(NC(=O)C4CCCN4C(=O)C(Cc4ccc(O)cc4)NC2=O)C(=O)NC(CC(=O)OC1C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N3
InChI	InChI=1S/C79H105N19O23/c1-39(2)31-53-70(110)87-50-13-7-8-28-83-62(103)26-24-51(69(109)95-58(78(118)119)33-43-18-22-46(101)23-19-43)88-68(108)52-25-27-63(104)120-38-59(96-75(115)60-15-10-30-98(60)77(117)57(94-67(50)107)32-42-16-20-45(100)21-17-42)74(114)92-56(72(112)90-54(71(111)89-52)34-44-37-85-48-12-6-5-11-47(44)48)36-64(105)121-40(3)65(76(116)93-53)97-73(113)55(35-61(80)102)91-66(106)49(86-41(4)99)14-9-29-84-79(81)82/h5-6,11-12,16-23,37,39-40,49-60,65,85,100-101H,7-10,13-15,24-36,38H2,1-4H3,(H2,80,102)(H,83,103)(H,86,99)(H,87,110)(H,88,108)(H,89,111)(H,90,112)(H,91,106)(H,92,114)(H,93,116)(H,94,107)(H,95,109)(H,96,115)(H,97,113)(H,118,119)(H4,81,82,84)
InChIKey	LOACSEHFEBFOBM-UHFFFAOYSA-N
XLogP	-4.54
TPSA	649.75 Å²
H-Bond Donors	21
H-Bond Acceptors	23
Rotatable Bonds	22
Heavy Atoms	121
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.82
LogP ≤ 5	-4.54
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'}

Analyze 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 171990355) is 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is [H]/N=C(\N)NCCCC(NC(C)=O)C(=O)NC(CC(N)=O)C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCCCNC(=O)CCC(C(=O)NC(Cc3ccc(O)cc3)C(=O)O)NC(=O)C3CCC(=O)OCC(NC(=O)C4CCCN4C(=O)C(Cc4ccc(O)cc4)NC2=O)C(=O)NC(CC(=O)OC1C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N3.

What is the InChIKey of 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is LOACSEHFEBFOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H105N19O23/c1-39(2)31-53-70(110)87-50-13-7-8-28-83-62(103)26-24-51(69(109)95-58(78(118)119)33-43-18-22-46(101)23-19-43)88-68(108)52-25-27-63(104)120-38-59(96-75(115)60-15-10-30-98(60)77(117)57(94-67(50)107)32-42-16-20-45(100)21-17-42)74(114)92-56(72(112)90-54(71(111)89-52)34-44-37-85-48-12-6-5-11-47(44)48)36-64(105)121-40(3)65(76(116)93-53)97-73(113)55(35-61(80)102)91-66(106)49(86-41(4)99)14-9-29-84-79(81)82/h5-6,11-12,16-23,37,39-40,49-60,65,85,100-101H,7-10,13-15,24-36,38H2,1-4H3,(H2,80,102)(H,83,103)(H,86,99)(H,87,110)(H,88,108)(H,89,111)(H,90,112)(H,91,106)(H,92,114)(H,93,116)(H,94,107)(H,95,109)(H,96,115)(H,97,113)(H,118,119)(H4,81,82,84).

What are the key properties of 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

Where does this data come from?

All data for 2-[[30-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 171990355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).