2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine

C67H88N20O12S2 — CID 154988607

About 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine

2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine (PubChem CID 154988607) has the molecular formula C67H88N20O12S2 and a molecular weight of 1429.70 g/mol. Its IUPAC name is 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine
• PubChem CID: 154988607
• Molecular Formula: C67H88N20O12S2
• Molecular Weight: 1429.70 g/mol
• Exact Mass: 1428.63
• IUPAC Name: 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine
• SMILES: C[C@@H]1NC(=O)C2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CSS2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C67H88N20O12S2/c1-35-53(88)79-45(21-11-25-72-66(68)69)54(89)81-48(30-39-32-74-43-19-9-7-17-41(39)43)57(92)84-50-34-100-101-63(62(97)78-37(3)65(99)86-27-13-23-51(86)60(95)76-35)85-58(93)49(31-40-33-75-44-20-10-8-18-42(40)44)82-55(90)46(22-12-26-73-67(70)71)80-56(91)47(29-38-15-5-4-6-16-38)83-61(96)52-24-14-28-87(52)64(98)36(2)77-59(50)94/h4-10,15-20,32-33,35-37,45-52,63,74-75H,11-14,21-31,34H2,1-3H3,(H,76,95)(H,77,94)(H,78,97)(H,79,88)(H,80,91)(H,81,89)(H,82,90)(H,83,96)(H,84,92)(H,85,93)(H4,68,69,72)(H4,70,71,73)/t35-,36+,37+,45+,46+,47-,48+,49+,50+,51+,52+,63?/m1/s1
• InChIKey: RKVOYPXIGDDUJU-XIDMRTHUSA-N
• XLogP: -1.96
• TPSA: 492.00 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.70
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine (CID 154988607) is 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine is C[C@@H]1NC(=O)C2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CSS2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine?

The InChIKey is RKVOYPXIGDDUJU-XIDMRTHUSA-N. The full InChI is InChI=1S/C67H88N20O12S2/c1-35-53(88)79-45(21-11-25-72-66(68)69)54(89)81-48(30-39-32-74-43-19-9-7-17-41(39)43)57(92)84-50-34-100-101-63(62(97)78-37(3)65(99)86-27-13-23-51(86)60(95)76-35)85-58(93)49(31-40-33-75-44-20-10-8-18-42(40)44)82-55(90)46(22-12-26-73-67(70)71)80-56(91)47(29-38-15-5-4-6-16-38)83-61(96)52-24-14-28-87(52)64(98)36(2)77-59(50)94/h4-10,15-20,32-33,35-37,45-52,63,74-75H,11-14,21-31,34H2,1-3H3,(H,76,95)(H,77,94)(H,78,97)(H,79,88)(H,80,91)(H,81,89)(H,82,90)(H,83,96)(H,84,92)(H,85,93)(H4,68,69,72)(H4,70,71,73)/t35-,36+,37+,45+,46+,47-,48+,49+,50+,51+,52+,63?/m1/s1.

What are the key properties of 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine?

2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine has a molecular weight of 1429.70 g/mol, XLogP of -1.96, 14 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S,10S,13R,16S,19S,22R,25S,31S,34R,37S,40S)-34-benzyl-16-[3-(diaminomethylideneamino)propyl]-19,40-bis(1H-indol-3-ylmethyl)-4,13,25-trimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-43,44-dithia-3,6,12,15,18,21,24,27,33,36,39,42-dodecazatetracyclo[20.20.3.06,10.027,31]pentatetracontan-37-yl]propyl]guanidine is sourced from PubChem (CID 154988607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).