(2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide

C76H89N17O15S3 — CID 71604541

About (2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide

(2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide (PubChem CID 71604541) has the molecular formula C76H89N17O15S3 and a molecular weight of 1576.85 g/mol. Its IUPAC name is (2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide
• PubChem CID: 71604541
• Molecular Formula: C76H89N17O15S3
• Molecular Weight: 1576.85 g/mol
• Exact Mass: 1575.59
• IUPAC Name: (2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide
• SMILES: C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@@H]3CCCN3C(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)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/C76H89N17O15S3/c1-42-67(99)85-56(29-43-11-4-2-5-12-43)70(102)90-61(73(105)84-55(66(79)98)28-46-20-24-51(95)25-21-46)39-111-110-38-60(89-68(100)53(77)27-45-18-22-50(94)23-19-45)74(106)87-58(32-48-35-80-41-82-48)72(104)86-57(30-44-13-6-3-7-14-44)71(103)91-62-37-109-40-65(97)93(36-49-15-10-26-92(49)76(62)108)63(31-47-34-81-54-17-9-8-16-52(47)54)75(107)88-59(33-64(78)96)69(101)83-42/h2-9,11-14,16-25,34-35,41-42,49,53,55-63,81,94-95H,10,15,26-33,36-40,77H2,1H3,(H2,78,96)(H2,79,98)(H,80,82)(H,83,101)(H,84,105)(H,85,99)(H,86,104)(H,87,106)(H,88,107)(H,89,100)(H,90,102)(H,91,103)/t42-,49-,53-,55-,56-,57+,58-,59-,60-,61-,62+,63-/m0/s1
• InChIKey: DAWJJVKXFDATCF-YMBXNZPYSA-N
• XLogP: -0.54
• TPSA: 499.65 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.85
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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)-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-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide?

The IUPAC name of (2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide (CID 71604541) is (2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide.

What is the SMILES notation for (2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide?

The canonical SMILES for (2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide is C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@@H]3CCCN3C(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)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)-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-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide?

The InChIKey is DAWJJVKXFDATCF-YMBXNZPYSA-N. The full InChI is InChI=1S/C76H89N17O15S3/c1-42-67(99)85-56(29-43-11-4-2-5-12-43)70(102)90-61(73(105)84-55(66(79)98)28-46-20-24-51(95)25-21-46)39-111-110-38-60(89-68(100)53(77)27-45-18-22-50(94)23-19-45)74(106)87-58(32-48-35-80-41-82-48)72(104)86-57(30-44-13-6-3-7-14-44)71(103)91-62-37-109-40-65(97)93(36-49-15-10-26-92(49)76(62)108)63(31-47-34-81-54-17-9-8-16-52(47)54)75(107)88-59(33-64(78)96)69(101)83-42/h2-9,11-14,16-25,34-35,41-42,49,53,55-63,81,94-95H,10,15,26-33,36-40,77H2,1H3,(H2,78,96)(H2,79,98)(H,80,82)(H,83,101)(H,84,105)(H,85,99)(H,86,104)(H,87,106)(H,88,107)(H,89,100)(H,90,102)(H,91,103)/t42-,49-,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,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide?

(2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide has a molecular weight of 1576.85 g/mol, XLogP of -0.54, 19 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11S,14R,19R,22S,25R,28S,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-22-(1H-imidazol-4-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-3,6,9,12,20,23,26,29,36-nonaoxo-16,17,38-trithia-1,4,7,10,13,21,24,27,30-nonazatricyclo[26.7.4.030,34]nonatriacontane-14-carboxamide is sourced from PubChem (CID 71604541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).