bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide

C145H200N36O48S14 — CID 172920357

About bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide

bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide (PubChem CID 172920357) has the molecular formula C145H200N36O48S14 and a molecular weight of 3664.34 g/mol. Its IUPAC name is bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide.

Molecular Properties

• Compound Name: bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide
• PubChem CID: 172920357
• Molecular Formula: C145H200N36O48S14
• Molecular Weight: 3664.34 g/mol
• Exact Mass: 3661.04
• IUPAC Name: bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide
• SMILES: CCCOCCOCCNC(=O)CCCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O.CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=S)Nc2cc(S(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc2c3c54)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=S)Nc2cc(S(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc2c3c54)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/2C58H71N15O21S7.C29H58N6O6/c2*1-61-44(74)22-64-51(80)38-24-96-27-46(76)66-34(10-5-6-16-63-58(95)73-35-19-41(99(86,87)88)30-14-15-32-43(101(92,93)94)21-42(100(89,90)91)31-13-12-29(35)48(30)49(31)32)52(81)71-39-25-97-98-26-40(56(85)69-36(53(82)70-38)18-28-8-3-2-4-9-28)72-54(83)37(20-47(77)78)67-45(75)23-65-50(79)33(68-55(39)84)11-7-17-62-57(59)60;1-8-19-40-21-22-41-20-18-31-27(37)11-9-10-26(36)30-15-12-25(13-16-32-28(4,5)23(2)34-38)14-17-33-29(6,7)24(3)35-39/h2*2-4,8-9,12-15,19,21,33-34,36-40H,5-7,10-11,16-18,20,22-27H2,1H3,(H,61,74)(H,64,80)(H,65,79)(H,66,76)(H,67,75)(H,68,84)(H,69,85)(H,70,82)(H,71,81)(H,72,83)(H,77,78)(H4,59,60,62)(H2,63,73,95)(H,86,87,88)(H,89,90,91)(H,92,93,94);25,32-33,38-39H,8-22H2,1-7H3,(H,30,36)(H,31,37)/b;;34-23-,35-24-/t2*33-,34-,36-,37-,38-,39-,40-;/m00./s1
• InChIKey: XVLBPBZQFYQZPC-JXDXKVKASA-N
• XLogP: -2.81
• TPSA: 1325.64 Ų
• H-Bond Donors: 42
• H-Bond Acceptors: 54
• Rotatable Bonds: 65
• Heavy Atoms: 243
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3664.34
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide?

The IUPAC name of bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide (CID 172920357) is bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide.

What is the SMILES notation for bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide?

The canonical SMILES for bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide is CCCOCCOCCNC(=O)CCCC(=O)NCCC(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O.CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=S)Nc2cc(S(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc2c3c54)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=S)Nc2cc(S(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc2c3c54)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide?

The InChIKey is XVLBPBZQFYQZPC-JXDXKVKASA-N. The full InChI is InChI=1S/2C58H71N15O21S7.C29H58N6O6/c2*1-61-44(74)22-64-51(80)38-24-96-27-46(76)66-34(10-5-6-16-63-58(95)73-35-19-41(99(86,87)88)30-14-15-32-43(101(92,93)94)21-42(100(89,90)91)31-13-12-29(35)48(30)49(31)32)52(81)71-39-25-97-98-26-40(56(85)69-36(53(82)70-38)18-28-8-3-2-4-9-28)72-54(83)37(20-47(77)78)67-45(75)23-65-50(79)33(68-55(39)84)11-7-17-62-57(59)60;1-8-19-40-21-22-41-20-18-31-27(37)11-9-10-26(36)30-15-12-25(13-16-32-28(4,5)23(2)34-38)14-17-33-29(6,7)24(3)35-39/h2*2-4,8-9,12-15,19,21,33-34,36-40H,5-7,10-11,16-18,20,22-27H2,1H3,(H,61,74)(H,64,80)(H,65,79)(H,66,76)(H,67,75)(H,68,84)(H,69,85)(H,70,82)(H,71,81)(H,72,83)(H,77,78)(H4,59,60,62)(H2,63,73,95)(H,86,87,88)(H,89,90,91)(H,92,93,94);25,32-33,38-39H,8-22H2,1-7H3,(H,30,36)(H,31,37)/b;;34-23-,35-24-/t2*33-,34-,36-,37-,38-,39-,40-;/m00./s1.

What are the key properties of bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide?

bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide has a molecular weight of 3664.34 g/mol, XLogP of -2.81, 65 rotatable bonds, 42 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-10-[[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6,12,15,18,21,24,27-octaoxo-4-[4-[(3,6,8-trisulfopyren-1-yl)carbamothioylamino]butyl]-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid);N-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide is sourced from PubChem (CID 172920357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).