(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide

C77H94N18O15S3 — CID 71719886

About (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide

(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide (PubChem CID 71719886) has the molecular formula C77H94N18O15S3 and a molecular weight of 1607.91 g/mol. Its IUPAC name is (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide
• PubChem CID: 71719886
• Molecular Formula: C77H94N18O15S3
• Molecular Weight: 1607.91 g/mol
• Exact Mass: 1606.63
• IUPAC Name: (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide
• SMILES: C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCN)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C77H94N18O15S3/c1-43-68(101)88-57(30-44-12-4-2-5-13-44)71(104)94-63(75(108)87-56(67(81)100)29-47-21-25-52(97)26-22-47)40-113-112-39-62(92-69(102)54(79)28-46-19-23-51(96)24-20-46)76(109)90-59(33-50-36-82-42-84-50)73(106)89-58(31-45-14-6-3-7-15-45)72(105)93-61-38-111-41-66(99)95(37-49(86-74(61)107)16-10-11-27-78)64(32-48-35-83-55-18-9-8-17-53(48)55)77(110)91-60(34-65(80)98)70(103)85-43/h2-9,12-15,17-26,35-36,42-43,49,54,56-64,83,96-97H,10-11,16,27-34,37-41,78-79H2,1H3,(H2,80,98)(H2,81,100)(H,82,84)(H,85,103)(H,86,107)(H,87,108)(H,88,101)(H,89,106)(H,90,109)(H,91,110)(H,92,102)(H,93,105)(H,94,104)/t43-,49-,54-,56-,57-,58+,59-,60-,61+,62-,63-,64-/m0/s1
• InChIKey: NWHFBPXVJZXMAY-UQNATJPTSA-N
• XLogP: -0.92
• TPSA: 534.46 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.91
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide?

The IUPAC name of (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide (CID 71719886) is (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide.

What is the SMILES notation for (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide?

The canonical SMILES for (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide is C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCN)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide?

The InChIKey is NWHFBPXVJZXMAY-UQNATJPTSA-N. The full InChI is InChI=1S/C77H94N18O15S3/c1-43-68(101)88-57(30-44-12-4-2-5-13-44)71(104)94-63(75(108)87-56(67(81)100)29-47-21-25-52(97)26-22-47)40-113-112-39-62(92-69(102)54(79)28-46-19-23-51(96)24-20-46)76(109)90-59(33-50-36-82-42-84-50)73(106)89-58(31-45-14-6-3-7-15-45)72(105)93-61-38-111-41-66(99)95(37-49(86-74(61)107)16-10-11-27-78)64(32-48-35-83-55-18-9-8-17-53(48)55)77(110)91-60(34-65(80)98)70(103)85-43/h2-9,12-15,17-26,35-36,42-43,49,54,56-64,83,96-97H,10-11,16,27-34,37-41,78-79H2,1H3,(H2,80,98)(H2,81,100)(H,82,84)(H,85,103)(H,86,107)(H,87,108)(H,88,101)(H,89,106)(H,90,109)(H,91,110)(H,92,102)(H,93,105)(H,94,104)/t43-,49-,54-,56-,57-,58+,59-,60-,61+,62-,63-,64-/m0/s1.

What are the key properties of (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide?

(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide has a molecular weight of 1607.91 g/mol, XLogP of -0.92, 23 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-34-(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide is sourced from PubChem (CID 71719886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).