2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine

C64H106N20O13S2 — CID 171352885

About 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine

2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine (PubChem CID 171352885) has the molecular formula C64H106N20O13S2 and a molecular weight of 1427.81 g/mol. Its IUPAC name is 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine
• PubChem CID: 171352885
• Molecular Formula: C64H106N20O13S2
• Molecular Weight: 1427.81 g/mol
• Exact Mass: 1426.77
• IUPAC Name: 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2
• InChI: InChI=1S/C64H106N20O13S2/c1-5-36(3)49-60(95)80-46-35-99-98-34-45(79-54(89)42(23-15-29-72-64(69)70)74-52(87)41(22-14-28-71-63(67)68)75-55(90)43(77-58(46)93)32-38-18-8-7-9-19-38)57(92)76-39(20-10-12-26-65)51(86)73-40(21-11-13-27-66)53(88)78-44(33-85)56(91)82-50(37(4)6-2)62(97)84-31-17-25-48(84)61(96)83-30-16-24-47(83)59(94)81-49/h7-9,18-19,36-37,39-50,85H,5-6,10-17,20-35,65-66H2,1-4H3,(H,73,86)(H,74,87)(H,75,90)(H,76,92)(H,77,93)(H,78,88)(H,79,89)(H,80,95)(H,81,94)(H,82,91)(H4,67,68,71)(H4,69,70,72)/t36-,37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: UGKZRDDQABCXBP-QYICPPGGSA-N
• XLogP: -4.08
• TPSA: 532.69 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.81
LogP ≤ 5	-4.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

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 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine (CID 171352885) is 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2.

What is the InChIKey of 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine?

The InChIKey is UGKZRDDQABCXBP-QYICPPGGSA-N. The full InChI is InChI=1S/C64H106N20O13S2/c1-5-36(3)49-60(95)80-46-35-99-98-34-45(79-54(89)42(23-15-29-72-64(69)70)74-52(87)41(22-14-28-71-63(67)68)75-55(90)43(77-58(46)93)32-38-18-8-7-9-19-38)57(92)76-39(20-10-12-26-65)51(86)73-40(21-11-13-27-66)53(88)78-44(33-85)56(91)82-50(37(4)6-2)62(97)84-31-17-25-48(84)61(96)83-30-16-24-47(83)59(94)81-49/h7-9,18-19,36-37,39-50,85H,5-6,10-17,20-35,65-66H2,1-4H3,(H,73,86)(H,74,87)(H,75,90)(H,76,92)(H,77,93)(H,78,88)(H,79,89)(H,80,95)(H,81,94)(H,82,91)(H4,67,68,71)(H4,69,70,72)/t36-,37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine?

2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine has a molecular weight of 1427.81 g/mol, XLogP of -4.08, 23 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine is sourced from PubChem (CID 171352885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).