[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium

C45H69N12O14S2+ — CID 177339906

About [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium

[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium (PubChem CID 177339906) has the molecular formula C45H69N12O14S2+ and a molecular weight of 1066.25 g/mol. Its IUPAC name is [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium
• PubChem CID: 177339906
• Molecular Formula: C45H69N12O14S2+
• Molecular Weight: 1066.25 g/mol
• Exact Mass: 1065.45
• IUPAC Name: [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium
• SMILES: C#[N+][C@H]1CSSC[C@@H](C(=O)N(C[C@@H](O)CO)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C45H68N12O14S2/c1-7-23(4)37-44(70)51-28(12-13-34(46)61)40(66)54-31(16-35(47)62)41(67)55-33(21-73-72-20-32(49-6)43(69)53-30(42(68)56-37)15-25-8-10-26(59)11-9-25)45(71)57(18-27(60)19-58)24(5)38(64)52-29(14-22(2)3)39(65)50-17-36(48)63/h6,8-11,22-24,27-33,37,58,60H,7,12-21H2,1-5H3,(H13-,46,47,48,50,51,52,53,54,55,56,59,61,62,63,64,65,66,67,68,69,70)/p+1/t23-,24-,27+,28-,29-,30-,31-,32-,33-,37-/m0/s1
• InChIKey: DNBNIVYNQSAXRA-YSHDEBSSSA-O
• XLogP: -4.03
• TPSA: 418.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.25
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium?

The IUPAC name of [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium (CID 177339906) is [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium.

What is the SMILES notation for [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium?

The canonical SMILES for [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium is C#[N+][C@H]1CSSC[C@@H](C(=O)N(C[C@@H](O)CO)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium?

The InChIKey is DNBNIVYNQSAXRA-YSHDEBSSSA-O. The full InChI is InChI=1S/C45H68N12O14S2/c1-7-23(4)37-44(70)51-28(12-13-34(46)61)40(66)54-31(16-35(47)62)41(67)55-33(21-73-72-20-32(49-6)43(69)53-30(42(68)56-37)15-25-8-10-26(59)11-9-25)45(71)57(18-27(60)19-58)24(5)38(64)52-29(14-22(2)3)39(65)50-17-36(48)63/h6,8-11,22-24,27-33,37,58,60H,7,12-21H2,1-5H3,(H13-,46,47,48,50,51,52,53,54,55,56,59,61,62,63,64,65,66,67,68,69,70)/p+1/t23-,24-,27+,28-,29-,30-,31-,32-,33-,37-/m0/s1.

What are the key properties of [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium?

[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium has a molecular weight of 1066.25 g/mol, XLogP of -4.03, 21 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-[(2R)-2,3-dihydroxypropyl]carbamoyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-methylidyneazanium is sourced from PubChem (CID 177339906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).