(2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

C60H71N11O17S2 — CID 56657866

IUPAC(2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O
InChIInChI=1S/C60H71N11O17S2/c1-4-29(2)48-55(82)70-49(30(3)72)56(83)66-41(26-46(62)76)53(80)67-42(27-90-89-22-19-47(77)68-50(57(84)69-48)31-9-12-33(73)13-10-31)58(85)71-21-6-8-43(71)54(81)65-40(52(79)64-28-61)7-5-20-63-51(78)32-11-16-36-39(23-32)60(88-59(36)86)37-17-14-34(74)24-44(37)87-45-25-35(75)15-18-38(45)60/h9-18,23-25,29-30,40-43,48-50,72-75H,4-8,19-22,26-28,61H2,1-3H3,(H2,62,76)(H,63,78)(H,64,79)(H,65,81)(H,66,83)(H,67,80)(H,68,77)(H,69,84)(H,70,82)/t29-,30+,40+,41-,42-,43-,48-,49-,50+/m1/s1
InChIKeyJFIITURTLJMTOM-YYNDKXLMSA-N
MW1282.42 g/mol
LogP0.27
Rot. Bonds16

About (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 56657866) has the molecular formula C60H71N11O17S2 and a molecular weight of 1282.42 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID56657866
Molecular FormulaC60H71N11O17S2
Molecular Weight1282.42 g/mol
Exact Mass1281.45
IUPAC Name(2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O
InChIInChI=1S/C60H71N11O17S2/c1-4-29(2)48-55(82)70-49(30(3)72)56(83)66-41(26-46(62)76)53(80)67-42(27-90-89-22-19-47(77)68-50(57(84)69-48)31-9-12-33(73)13-10-31)58(85)71-21-6-8-43(71)54(81)65-40(52(79)64-28-61)7-5-20-63-51(78)32-11-16-36-39(23-32)60(88-59(36)86)37-17-14-34(74)24-44(37)87-45-25-35(75)15-18-38(45)60/h9-18,23-25,29-30,40-43,48-50,72-75H,4-8,19-22,26-28,61H2,1-3H3,(H2,62,76)(H,63,78)(H,64,79)(H,65,81)(H,66,83)(H,67,80)(H,68,77)(H,69,84)(H,70,82)/t29-,30+,40+,41-,42-,43-,48-,49-,50+/m1/s1
InChIKeyJFIITURTLJMTOM-YYNDKXLMSA-N
XLogP0.27
TPSA438.67 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.42
LogP ≤ 50.27
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (CID 56657866) is (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O.
What is the InChIKey of (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JFIITURTLJMTOM-YYNDKXLMSA-N. The full InChI is InChI=1S/C60H71N11O17S2/c1-4-29(2)48-55(82)70-49(30(3)72)56(83)66-41(26-46(62)76)53(80)67-42(27-90-89-22-19-47(77)68-50(57(84)69-48)31-9-12-33(73)13-10-31)58(85)71-21-6-8-43(71)54(81)65-40(52(79)64-28-61)7-5-20-63-51(78)32-11-16-36-39(23-32)60(88-59(36)86)37-17-14-34(74)24-44(37)87-45-25-35(75)15-18-38(45)60/h9-18,23-25,29-30,40-43,48-50,72-75H,4-8,19-22,26-28,61H2,1-3H3,(H2,62,76)(H,63,78)(H,64,79)(H,65,81)(H,66,83)(H,67,80)(H,68,77)(H,69,84)(H,70,82)/t29-,30+,40+,41-,42-,43-,48-,49-,50+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1282.42 g/mol, XLogP of 0.27, 16 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56657866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).