(4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C45H65N13O11S2 — CID 73356235

About (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 73356235) has the molecular formula C45H65N13O11S2 and a molecular weight of 1028.23 g/mol. Its IUPAC name is (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 73356235
• Molecular Formula: C45H65N13O11S2
• Molecular Weight: 1028.23 g/mol
• Exact Mass: 1027.44
• IUPAC Name: (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C45H65N13O11S2/c1-24(2)37-43(68)55-32(21-34(46)60)41(66)56-33(44(69)58(4)25(3)38(63)53-29(11-8-17-50-45(48)49)39(64)51-22-35(47)61)23-71-70-18-16-36(62)52-30(20-27-12-14-28(59)15-13-27)40(65)54-31(42(67)57-37)19-26-9-6-5-7-10-26/h5-7,9-10,12-15,24-25,29-33,37,59H,8,11,16-23H2,1-4H3,(H2,46,60)(H2,47,61)(H,51,64)(H,52,62)(H,53,63)(H,54,65)(H,55,68)(H,56,66)(H,57,67)(H4,48,49,50)/t25-,29-,30+,31-,32-,33-,37+/m0/s1
• InChIKey: FFHMMFXCDAAKNP-YWMPUGAXSA-N
• XLogP: -3.10
• TPSA: 394.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.23
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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 (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 73356235) is (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is FFHMMFXCDAAKNP-YWMPUGAXSA-N. The full InChI is InChI=1S/C45H65N13O11S2/c1-24(2)37-43(68)55-32(21-34(46)60)41(66)56-33(44(69)58(4)25(3)38(63)53-29(11-8-17-50-45(48)49)39(64)51-22-35(47)61)23-71-70-18-16-36(62)52-30(20-27-12-14-28(59)15-13-27)40(65)54-31(42(67)57-37)19-26-9-6-5-7-10-26/h5-7,9-10,12-15,24-25,29-33,37,59H,8,11,16-23H2,1-4H3,(H2,46,60)(H2,47,61)(H,51,64)(H,52,62)(H,53,63)(H,54,65)(H,55,68)(H,56,66)(H,57,67)(H4,48,49,50)/t25-,29-,30+,31-,32-,33-,37+/m0/s1.

What are the key properties of (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1028.23 g/mol, XLogP of -3.10, 18 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 73356235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).