N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate

C142H198N30O28S8 — CID 157089503

About N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate

N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate (PubChem CID 157089503) has the molecular formula C142H198N30O28S8 and a molecular weight of 3029.86 g/mol. Its IUPAC name is N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate.

Molecular Properties

• Compound Name: N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate
• PubChem CID: 157089503
• Molecular Formula: C142H198N30O28S8
• Molecular Weight: 3029.86 g/mol
• Exact Mass: 3027.28
• IUPAC Name: N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCC(N)CN(CCN)CCN(CCN)CCN.COc1c(C(=O)NCCN(CCNC(=O)c2cccc(C(=O)N3CCSC3=S)c2OC)CCN(CCNC(=O)c2cccc(C(=O)N3CCSC3=S)c2OC)CCNC(=O)c2cccc(C(=O)N3CCSC3=S)c2OC)cccc1C(=O)N1CCSC1=S.COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CC1)CC(CCCCNC(=O)OC(C)(C)C)NC(=O)c1cccc(c1OC)C(=O)NCC2
• InChI: InChI=1S/C65H89N13O14.C58H64N10O12S8.C19H45N7O2/c1-65(2,3)92-64(87)73-23-9-8-14-43-42-78-37-30-72-61(84)49-20-12-19-48(54(49)90-6)58(81)68-26-33-76(34-27-71-62(85)50-21-13-22-51(55(50)91-7)63(86)74-43)39-38-75-31-24-66-56(79)44-15-10-17-46(52(44)88-4)59(82)69-28-35-77(40-41-78)36-29-70-60(83)47-18-11-16-45(53(47)89-5)57(80)67-25-32-75;1-77-43-35(9-5-13-39(43)51(73)65-27-31-85-55(65)81)47(69)59-17-21-63(22-18-60-48(70)36-10-6-14-40(44(36)78-2)52(74)66-28-32-86-56(66)82)25-26-64(23-19-61-49(71)37-11-7-15-41(45(37)79-3)53(75)67-29-33-87-57(67)83)24-20-62-50(72)38-12-8-16-42(46(38)80-4)54(76)68-30-34-88-58(68)84;1-19(2,3)28-18(27)24-10-5-4-6-17(23)16-26(13-9-22)15-14-25(11-7-20)12-8-21/h10-13,15-22,43H,8-9,14,23-42H2,1-7H3,(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,71,85)(H,72,84)(H,73,87)(H,74,86);5-16H,17-34H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72);17H,4-16,20-23H2,1-3H3,(H,24,27)
• InChIKey: AEMOPLLWAKPDLG-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 710.94 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 48
• Rotatable Bonds: 52
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3029.86
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate?

The IUPAC name of N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate (CID 157089503) is N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate.

What is the SMILES notation for N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate?

The canonical SMILES for N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCCC(N)CN(CCN)CCN(CCN)CCN.COc1c(C(=O)NCCN(CCNC(=O)c2cccc(C(=O)N3CCSC3=S)c2OC)CCN(CCNC(=O)c2cccc(C(=O)N3CCSC3=S)c2OC)CCNC(=O)c2cccc(C(=O)N3CCSC3=S)c2OC)cccc1C(=O)N1CCSC1=S.COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CC1)CC(CCCCNC(=O)OC(C)(C)C)NC(=O)c1cccc(c1OC)C(=O)NCC2.

What is the InChIKey of N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate?

The InChIKey is AEMOPLLWAKPDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H89N13O14.C58H64N10O12S8.C19H45N7O2/c1-65(2,3)92-64(87)73-23-9-8-14-43-42-78-37-30-72-61(84)49-20-12-19-48(54(49)90-6)58(81)68-26-33-76(34-27-71-62(85)50-21-13-22-51(55(50)91-7)63(86)74-43)39-38-75-31-24-66-56(79)44-15-10-17-46(52(44)88-4)59(82)69-28-35-77(40-41-78)36-29-70-60(83)47-18-11-16-45(53(47)89-5)57(80)67-25-32-75;1-77-43-35(9-5-13-39(43)51(73)65-27-31-85-55(65)81)47(69)59-17-21-63(22-18-60-48(70)36-10-6-14-40(44(36)78-2)52(74)66-28-32-86-56(66)82)25-26-64(23-19-61-49(71)37-11-7-15-41(45(37)79-3)53(75)67-29-33-87-57(67)83)24-20-62-50(72)38-12-8-16-42(46(38)80-4)54(76)68-30-34-88-58(68)84;1-19(2,3)28-18(27)24-10-5-4-6-17(23)16-26(13-9-22)15-14-25(11-7-20)12-8-21/h10-13,15-22,43H,8-9,14,23-42H2,1-7H3,(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,71,85)(H,72,84)(H,73,87)(H,74,86);5-16H,17-34H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72);17H,4-16,20-23H2,1-3H3,(H,24,27).

What are the key properties of N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate?

N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate has a molecular weight of 3029.86 g/mol, XLogP of 6.70, 52 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[bis[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethyl]amino]ethyl]-2-methoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide;tert-butyl N-[5-amino-6-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]hexyl]carbamate;tert-butyl N-[4-(48,49,63,64-tetramethoxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamate is sourced from PubChem (CID 157089503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).