(3S,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide

C59H93N21O12S2 — CID 10034415

About (3S,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide

(3S,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-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 10034415) has the molecular formula C59H93N21O12S2 and a molecular weight of 1352.66 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-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,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-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: 10034415
• Molecular Formula: C59H93N21O12S2
• Molecular Weight: 1352.66 g/mol
• Exact Mass: 1351.68
• IUPAC Name: (3S,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide
• SMILES: CC[C@H](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)(C)[C@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C59H93N21O12S2/c1-5-32(2)45-54(91)76-39(17-11-25-70-58(66)67)55(92)80-26-12-18-42(80)53(90)79-46(47(61)84)59(3,4)94-93-31-41(52(89)75-37(15-9-23-68-56(62)63)49(86)74-38(50(87)78-45)16-10-24-69-57(64)65)77-51(88)40(28-33-13-7-6-8-14-33)73-44(83)30-71-43(82)29-72-48(85)36(60)27-34-19-21-35(81)22-20-34/h6-8,13-14,19-22,32,36-42,45-46,81H,5,9-12,15-18,23-31,60H2,1-4H3,(H2,61,84)(H,71,82)(H,72,85)(H,73,83)(H,74,86)(H,75,89)(H,76,91)(H,77,88)(H,78,87)(H,79,90)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t32-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1
• InChIKey: BGMYWWQZWMDCCN-NCWXGXPASA-N
• XLogP: -5.01
• TPSA: 564.75 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.66
LogP ≤ 5	-5.01
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,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-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,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide (CID 10034415) is (3S,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-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,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-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,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide is CC[C@H](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)(C)[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,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-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 BGMYWWQZWMDCCN-NCWXGXPASA-N. The full InChI is InChI=1S/C59H93N21O12S2/c1-5-32(2)45-54(91)76-39(17-11-25-70-58(66)67)55(92)80-26-12-18-42(80)53(90)79-46(47(61)84)59(3,4)94-93-31-41(52(89)75-37(15-9-23-68-56(62)63)49(86)74-38(50(87)78-45)16-10-24-69-57(64)65)77-51(88)40(28-33-13-7-6-8-14-33)73-44(83)30-71-43(82)29-72-48(85)36(60)27-34-19-21-35(81)22-20-34/h6-8,13-14,19-22,32,36-42,45-46,81H,5,9-12,15-18,23-31,60H2,1-4H3,(H2,61,84)(H,71,82)(H,72,85)(H,73,83)(H,74,86)(H,75,89)(H,76,91)(H,77,88)(H,78,87)(H,79,90)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t32-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide?

(3S,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-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 1352.66 g/mol, XLogP of -5.01, 27 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,20S,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-19,19-dimethyl-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 10034415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).