(2R)-N-[(2S)-1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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

C62H74N12O18S2 — CID 56657867

IUPAC(2R)-N-[(2S)-1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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](CCCCNC(=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/C62H74N12O18S2/c1-3-30(2)50-58(87)69-41(19-20-48(64)79)54(83)70-42(26-49(65)80)55(84)71-43(27-93-94-28-45(78)57(86)73-51(59(88)72-50)31-9-12-33(75)13-10-31)60(89)74-22-6-8-44(74)56(85)68-40(53(82)67-29-63)7-4-5-21-66-52(81)32-11-16-36-39(23-32)62(92-61(36)90)37-17-14-34(76)24-46(37)91-47-25-35(77)15-18-38(47)62/h9-18,23-25,30,40-45,50-51,75-78H,3-8,19-22,26-29,63H2,1-2H3,(H2,64,79)(H2,65,80)(H,66,81)(H,67,82)(H,68,85)(H,69,87)(H,70,83)(H,71,84)(H,72,88)(H,73,86)/t30-,40+,41-,42-,43-,44-,45?,50-,51+/m1/s1
InChIKeyUHOYWVNHWOKOQC-SRUDYHKNSA-N
MW1339.47 g/mol
LogP-0.48
Rot. Bonds19

About (2R)-N-[(2S)-1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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 56657867) has the molecular formula C62H74N12O18S2 and a molecular weight of 1339.47 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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 CID56657867
Molecular FormulaC62H74N12O18S2
Molecular Weight1339.47 g/mol
Exact Mass1338.47
IUPAC Name(2R)-N-[(2S)-1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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](CCCCNC(=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/C62H74N12O18S2/c1-3-30(2)50-58(87)69-41(19-20-48(64)79)54(83)70-42(26-49(65)80)55(84)71-43(27-93-94-28-45(78)57(86)73-51(59(88)72-50)31-9-12-33(75)13-10-31)60(89)74-22-6-8-44(74)56(85)68-40(53(82)67-29-63)7-4-5-21-66-52(81)32-11-16-36-39(23-32)62(92-61(36)90)37-17-14-34(76)24-46(37)91-47-25-35(77)15-18-38(47)62/h9-18,23-25,30,40-45,50-51,75-78H,3-8,19-22,26-29,63H2,1-2H3,(H2,64,79)(H2,65,80)(H,66,81)(H,67,82)(H,68,85)(H,69,87)(H,70,83)(H,71,84)(H,72,88)(H,73,86)/t30-,40+,41-,42-,43-,44-,45?,50-,51+/m1/s1
InChIKeyUHOYWVNHWOKOQC-SRUDYHKNSA-N
XLogP-0.48
TPSA481.76 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.47
LogP ≤ 5-0.48
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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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 56657867) is (2R)-N-[(2S)-1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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](CCCCNC(=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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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 UHOYWVNHWOKOQC-SRUDYHKNSA-N. The full InChI is InChI=1S/C62H74N12O18S2/c1-3-30(2)50-58(87)69-41(19-20-48(64)79)54(83)70-42(26-49(65)80)55(84)71-43(27-93-94-28-45(78)57(86)73-51(59(88)72-50)31-9-12-33(75)13-10-31)60(89)74-22-6-8-44(74)56(85)68-40(53(82)67-29-63)7-4-5-21-66-52(81)32-11-16-36-39(23-32)62(92-61(36)90)37-17-14-34(76)24-46(37)91-47-25-35(77)15-18-38(47)62/h9-18,23-25,30,40-45,50-51,75-78H,3-8,19-22,26-29,63H2,1-2H3,(H2,64,79)(H2,65,80)(H,66,81)(H,67,82)(H,68,85)(H,69,87)(H,70,83)(H,71,84)(H,72,88)(H,73,86)/t30-,40+,41-,42-,43-,44-,45?,50-,51+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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 1339.47 g/mol, XLogP of -0.48, 19 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)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-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 56657867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).