(2S,5S,8S,11S,14R,19R,22S,25R,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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

C77H94N20O15S3 — CID 91932359

About (2S,5S,8S,11S,14R,19R,22S,25R,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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 91932359) has the molecular formula C77H94N20O15S3 and a molecular weight of 1635.92 g/mol. Its IUPAC name is (2S,5S,8S,11S,14R,19R,22S,25R,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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: 91932359
• Molecular Formula: C77H94N20O15S3
• Molecular Weight: 1635.92 g/mol
• Exact Mass: 1634.64
• IUPAC Name: (2S,5S,8S,11S,14R,19R,22S,25R,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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](CCCN=C(N)N)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/C77H94N20O15S3/c1-42-67(103)90-56(29-43-11-4-2-5-12-43)70(106)96-62(74(110)89-55(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)92-58(32-49-35-83-41-86-49)72(108)91-57(30-44-13-6-3-7-14-44)71(107)95-60-37-113-40-65(101)97(36-48(88-73(60)109)15-10-26-84-77(81)82)63(31-47-34-85-54-17-9-8-16-52(47)54)76(112)93-59(33-64(79)100)69(105)87-42/h2-9,11-14,16-25,34-35,41-42,48,53,55-63,85,98-99H,10,15,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,105)(H,88,109)(H,89,110)(H,90,103)(H,91,108)(H,92,111)(H,93,112)(H,94,104)(H,95,107)(H,96,106)(H4,81,82,84)/t42-,48-,53-,55-,56-,57+,58-,59-,60-,61-,62-,63-/m0/s1
• InChIKey: SAUMKWJPJZDAEN-CNEXOMJLSA-N
• XLogP: -1.99
• TPSA: 572.84 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.92
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	19
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14R,19R,22S,25R,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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 91932359) is (2S,5S,8S,11S,14R,19R,22S,25R,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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](CCCN=C(N)N)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,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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 SAUMKWJPJZDAEN-CNEXOMJLSA-N. The full InChI is InChI=1S/C77H94N20O15S3/c1-42-67(103)90-56(29-43-11-4-2-5-12-43)70(106)96-62(74(110)89-55(66(80)102)28-46-20-24-51(99)25-21-46)39-115-114-38-61(94-68(104)53(78)27-45-18-22-50(98)23-19-45)75(111)92-58(32-49-35-83-41-86-49)72(108)91-57(30-44-13-6-3-7-14-44)71(107)95-60-37-113-40-65(101)97(36-48(88-73(60)109)15-10-26-84-77(81)82)63(31-47-34-85-54-17-9-8-16-52(47)54)76(112)93-59(33-64(79)100)69(105)87-42/h2-9,11-14,16-25,34-35,41-42,48,53,55-63,85,98-99H,10,15,26-33,36-40,78H2,1H3,(H2,79,100)(H2,80,102)(H,83,86)(H,87,105)(H,88,109)(H,89,110)(H,90,103)(H,91,108)(H,92,111)(H,93,112)(H,94,104)(H,95,107)(H,96,106)(H4,81,82,84)/t42-,48-,53-,55-,56-,57+,58-,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of (2S,5S,8S,11S,14R,19R,22S,25R,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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 1635.92 g/mol, XLogP of -1.99, 23 rotatable bonds, 19 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,28R,34S)-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-34-[3-(diaminomethylideneamino)propyl]-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 91932359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).