(3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide

C54H83N21O12S2 — CID 15160017

About (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide

(3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide (PubChem CID 15160017) has the molecular formula C54H83N21O12S2 and a molecular weight of 1282.53 g/mol. Its IUPAC name is (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide.

Molecular Properties

• Compound Name: (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide
• PubChem CID: 15160017
• Molecular Formula: C54H83N21O12S2
• Molecular Weight: 1282.53 g/mol
• Exact Mass: 1281.60
• IUPAC Name: (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide
• SMILES: C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C54H83N21O12S2/c1-29-44(80)72-36(13-7-21-65-54(61)62)51(87)75-22-8-14-40(75)50(86)73-38(43(56)79)27-88-89-28-39(49(85)71-35(12-6-20-64-53(59)60)47(83)70-34(46(82)68-29)11-5-19-63-52(57)58)74-48(84)37(24-30-9-3-2-4-10-30)69-42(78)26-66-41(77)25-67-45(81)33(55)23-31-15-17-32(76)18-16-31/h2-4,9-10,15-18,29,33-40,76H,5-8,11-14,19-28,55H2,1H3,(H2,56,79)(H,66,77)(H,67,81)(H,68,82)(H,69,78)(H,70,83)(H,71,85)(H,72,80)(H,73,86)(H,74,84)(H4,57,58,63)(H4,59,60,64)(H4,61,62,65)/t29-,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1
• InChIKey: QXGFABTWRXRRJN-UUAWHVCESA-N
• XLogP: -6.82
• TPSA: 564.75 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.53
LogP ≤ 5	-6.82
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide?

The IUPAC name of (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide (CID 15160017) is (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide.

What is the SMILES notation for (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide?

The canonical SMILES for (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide is C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide?

The InChIKey is QXGFABTWRXRRJN-UUAWHVCESA-N. The full InChI is InChI=1S/C54H83N21O12S2/c1-29-44(80)72-36(13-7-21-65-54(61)62)51(87)75-22-8-14-40(75)50(86)73-38(43(56)79)27-88-89-28-39(49(85)71-35(12-6-20-64-53(59)60)47(83)70-34(46(82)68-29)11-5-19-63-52(57)58)74-48(84)37(24-30-9-3-2-4-10-30)69-42(78)26-66-41(77)25-67-45(81)33(55)23-31-15-17-32(76)18-16-31/h2-4,9-10,15-18,29,33-40,76H,5-8,11-14,19-28,55H2,1H3,(H2,56,79)(H,66,77)(H,67,81)(H,68,82)(H,69,78)(H,70,83)(H,71,85)(H,72,80)(H,73,86)(H,74,84)(H4,57,58,63)(H4,59,60,64)(H4,61,62,65)/t29-,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1.

What are the key properties of (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide?

(3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide has a molecular weight of 1282.53 g/mol, XLogP of -6.82, 25 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide is sourced from PubChem (CID 15160017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).