(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]-19-hydroxy-10-(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

C60H71N11O18S2 — CID 56657868

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]-19-hydroxy-10-(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)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](C(C)O)NC1=O
InChIInChI=1S/C60H71N11O18S2/c1-4-28(2)47-55(83)69-48(29(3)72)56(84)66-40(24-46(62)77)52(80)67-41(25-90-91-26-43(76)54(82)70-49(57(85)68-47)30-9-12-32(73)13-10-30)58(86)71-20-6-8-42(71)53(81)65-39(51(79)64-27-61)7-5-19-63-50(78)31-11-16-35-38(21-31)60(89-59(35)87)36-17-14-33(74)22-44(36)88-45-23-34(75)15-18-37(45)60/h9-18,21-23,28-29,39-43,47-49,72-76H,4-8,19-20,24-27,61H2,1-3H3,(H2,62,77)(H,63,78)(H,64,79)(H,65,81)(H,66,84)(H,67,80)(H,68,85)(H,69,83)(H,70,82)/t28-,29?,39+,40-,41-,42-,43?,47-,48-,49+/m1/s1
InChIKeyQZZVYFFNKFRZQH-WRFPIOLESA-N
MW1298.42 g/mol
LogP-0.76
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]-19-hydroxy-10-(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]-19-hydroxy-10-(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 56657868) has the molecular formula C60H71N11O18S2 and a molecular weight of 1298.42 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]-19-hydroxy-10-(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]-19-hydroxy-10-(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 CID56657868
Molecular FormulaC60H71N11O18S2
Molecular Weight1298.42 g/mol
Exact Mass1297.44
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]-19-hydroxy-10-(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)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](C(C)O)NC1=O
InChIInChI=1S/C60H71N11O18S2/c1-4-28(2)47-55(83)69-48(29(3)72)56(84)66-40(24-46(62)77)52(80)67-41(25-90-91-26-43(76)54(82)70-49(57(85)68-47)30-9-12-32(73)13-10-30)58(86)71-20-6-8-42(71)53(81)65-39(51(79)64-27-61)7-5-19-63-50(78)31-11-16-35-38(21-31)60(89-59(35)87)36-17-14-33(74)22-44(36)88-45-23-34(75)15-18-37(45)60/h9-18,21-23,28-29,39-43,47-49,72-76H,4-8,19-20,24-27,61H2,1-3H3,(H2,62,77)(H,63,78)(H,64,79)(H,65,81)(H,66,84)(H,67,80)(H,68,85)(H,69,83)(H,70,82)/t28-,29?,39+,40-,41-,42-,43?,47-,48-,49+/m1/s1
InChIKeyQZZVYFFNKFRZQH-WRFPIOLESA-N
XLogP-0.76
TPSA458.90 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.42
LogP ≤ 5-0.76
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)-13-[(2R)-butan-2-yl]-19-hydroxy-10-(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]-19-hydroxy-10-(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]-19-hydroxy-10-(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 56657868) 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]-19-hydroxy-10-(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]-19-hydroxy-10-(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]-19-hydroxy-10-(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)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](C(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]-19-hydroxy-10-(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 QZZVYFFNKFRZQH-WRFPIOLESA-N. The full InChI is InChI=1S/C60H71N11O18S2/c1-4-28(2)47-55(83)69-48(29(3)72)56(84)66-40(24-46(62)77)52(80)67-41(25-90-91-26-43(76)54(82)70-49(57(85)68-47)30-9-12-32(73)13-10-30)58(86)71-20-6-8-42(71)53(81)65-39(51(79)64-27-61)7-5-19-63-50(78)31-11-16-35-38(21-31)60(89-59(35)87)36-17-14-33(74)22-44(36)88-45-23-34(75)15-18-37(45)60/h9-18,21-23,28-29,39-43,47-49,72-76H,4-8,19-20,24-27,61H2,1-3H3,(H2,62,77)(H,63,78)(H,64,79)(H,65,81)(H,66,84)(H,67,80)(H,68,85)(H,69,83)(H,70,82)/t28-,29?,39+,40-,41-,42-,43?,47-,48-,49+/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]-19-hydroxy-10-(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]-19-hydroxy-10-(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 1298.42 g/mol, XLogP of -0.76, 16 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)-13-[(2R)-butan-2-yl]-19-hydroxy-10-(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 56657868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).