(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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

C61H72N12O18S2 — CID 56671720

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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)C(O)CSSC[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](CCC(N)=O)NC1=O
InChIInChI=1S/C61H72N12O18S2/c1-3-29(2)49-57(86)68-40(18-19-47(63)78)53(82)69-41(25-48(64)79)54(83)70-42(26-92-93-27-44(77)56(85)72-50(58(87)71-49)30-8-11-32(74)12-9-30)59(88)73-21-5-7-43(73)55(84)67-39(52(81)66-28-62)6-4-20-65-51(80)31-10-15-35-38(22-31)61(91-60(35)89)36-16-13-33(75)23-45(36)90-46-24-34(76)14-17-37(46)61/h8-17,22-24,29,39-44,49-50,74-77H,3-7,18-21,25-28,62H2,1-2H3,(H2,63,78)(H2,64,79)(H,65,80)(H,66,81)(H,67,84)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,72,85)/t29-,39+,40-,41-,42-,43-,44?,49-,50+/m1/s1
InChIKeyAKOGSKPWCBYRCU-UGSFNEPDSA-N
MW1325.45 g/mol
LogP-0.87
Rot. Bonds18

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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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 56671720) has the molecular formula C61H72N12O18S2 and a molecular weight of 1325.45 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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID56671720
Molecular FormulaC61H72N12O18S2
Molecular Weight1325.45 g/mol
Exact Mass1324.45
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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)C(O)CSSC[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](CCC(N)=O)NC1=O
InChIInChI=1S/C61H72N12O18S2/c1-3-29(2)49-57(86)68-40(18-19-47(63)78)53(82)69-41(25-48(64)79)54(83)70-42(26-92-93-27-44(77)56(85)72-50(58(87)71-49)30-8-11-32(74)12-9-30)59(88)73-21-5-7-43(73)55(84)67-39(52(81)66-28-62)6-4-20-65-51(80)31-10-15-35-38(22-31)61(91-60(35)89)36-16-13-33(75)23-45(36)90-46-24-34(76)14-17-37(46)61/h8-17,22-24,29,39-44,49-50,74-77H,3-7,18-21,25-28,62H2,1-2H3,(H2,63,78)(H2,64,79)(H,65,80)(H,66,81)(H,67,84)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,72,85)/t29-,39+,40-,41-,42-,43-,44?,49-,50+/m1/s1
InChIKeyAKOGSKPWCBYRCU-UGSFNEPDSA-N
XLogP-0.87
TPSA481.76 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.45
LogP ≤ 5-0.87
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (CID 56671720) 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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)C(O)CSSC[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](CCC(N)=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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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 AKOGSKPWCBYRCU-UGSFNEPDSA-N. The full InChI is InChI=1S/C61H72N12O18S2/c1-3-29(2)49-57(86)68-40(18-19-47(63)78)53(82)69-41(25-48(64)79)54(83)70-42(26-92-93-27-44(77)56(85)72-50(58(87)71-49)30-8-11-32(74)12-9-30)59(88)73-21-5-7-43(73)55(84)67-39(52(81)66-28-62)6-4-20-65-51(80)31-10-15-35-38(22-31)61(91-60(35)89)36-16-13-33(75)23-45(36)90-46-24-34(76)14-17-37(46)61/h8-17,22-24,29,39-44,49-50,74-77H,3-7,18-21,25-28,62H2,1-2H3,(H2,63,78)(H2,64,79)(H,65,80)(H,66,81)(H,67,84)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,72,85)/t29-,39+,40-,41-,42-,43-,44?,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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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 1325.45 g/mol, XLogP of -0.87, 18 rotatable bonds, 15 hydrogen bond donors, and 21 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)-10-(3-amino-3-oxopropyl)-13-[(2R)-butan-2-yl]-19-hydroxy-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 56671720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).