(3S,6S,15S,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]-16,16,19,19-tetramethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide

C61H97N21O12S2 — CID 177438101

About (3S,6S,15S,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]-16,16,19,19-tetramethyl-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,15S,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]-16,16,19,19-tetramethyl-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 177438101) has the molecular formula C61H97N21O12S2 and a molecular weight of 1380.72 g/mol. Its IUPAC name is (3S,6S,15S,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]-16,16,19,19-tetramethyl-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,15S,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]-16,16,19,19-tetramethyl-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: 177438101
• Molecular Formula: C61H97N21O12S2
• Molecular Weight: 1380.72 g/mol
• Exact Mass: 1379.71
• IUPAC Name: (3S,6S,15S,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]-16,16,19,19-tetramethyl-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(CCCN=C(N)N)NC(=O)C(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)C(C)(C)SSC(C)(C)[C@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C61H97N21O12S2/c1-7-33(2)45-54(92)78-40(19-13-27-72-59(68)69)56(94)82-28-14-20-42(82)53(91)80-46(48(63)86)60(3,4)95-96-61(5,6)47(55(93)77-38(17-11-25-70-57(64)65)50(88)76-39(51(89)79-45)18-12-26-71-58(66)67)81-52(90)41(30-34-15-9-8-10-16-34)75-44(85)32-73-43(84)31-74-49(87)37(62)29-35-21-23-36(83)24-22-35/h8-10,15-16,21-24,33,37-42,45-47,83H,7,11-14,17-20,25-32,62H2,1-6H3,(H2,63,86)(H,73,84)(H,74,87)(H,75,85)(H,76,88)(H,77,93)(H,78,92)(H,79,89)(H,80,91)(H,81,90)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t33-,37-,38?,39?,40-,41-,42-,45-,46-,47-/m0/s1
• InChIKey: QSAQIVCTGWXDSW-HUYWWZTLSA-N
• XLogP: -4.23
• TPSA: 564.75 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.72
LogP ≤ 5	-4.23
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,15S,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]-16,16,19,19-tetramethyl-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,15S,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]-16,16,19,19-tetramethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide (CID 177438101) is (3S,6S,15S,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]-16,16,19,19-tetramethyl-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,15S,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]-16,16,19,19-tetramethyl-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,15S,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]-16,16,19,19-tetramethyl-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(CCCN=C(N)N)NC(=O)C(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)C(C)(C)SSC(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,15S,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]-16,16,19,19-tetramethyl-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 QSAQIVCTGWXDSW-HUYWWZTLSA-N. The full InChI is InChI=1S/C61H97N21O12S2/c1-7-33(2)45-54(92)78-40(19-13-27-72-59(68)69)56(94)82-28-14-20-42(82)53(91)80-46(48(63)86)60(3,4)95-96-61(5,6)47(55(93)77-38(17-11-25-70-57(64)65)50(88)76-39(51(89)79-45)18-12-26-71-58(66)67)81-52(90)41(30-34-15-9-8-10-16-34)75-44(85)32-73-43(84)31-74-49(87)37(62)29-35-21-23-36(83)24-22-35/h8-10,15-16,21-24,33,37-42,45-47,83H,7,11-14,17-20,25-32,62H2,1-6H3,(H2,63,86)(H,73,84)(H,74,87)(H,75,85)(H,76,88)(H,77,93)(H,78,92)(H,79,89)(H,80,91)(H,81,90)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t33-,37-,38?,39?,40-,41-,42-,45-,46-,47-/m0/s1.

What are the key properties of (3S,6S,15S,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]-16,16,19,19-tetramethyl-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,15S,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]-16,16,19,19-tetramethyl-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 1380.72 g/mol, XLogP of -4.23, 27 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,15S,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]-16,16,19,19-tetramethyl-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 177438101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).