(2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

C77H86N14O21S3 — CID 73348749

IUPAC(2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIInChI=1S/C77H86N14O21S3/c1-38(93)64-73(107)89-59(72(106)91-65(39(2)94)74(108)109)37-115-114-36-58(71(105)86-55(27-41-15-18-44(95)19-16-41)69(103)87-56(28-42-32-79-52-13-7-6-12-47(42)52)70(104)85-53(67(101)90-64)14-8-9-25-78)88-68(102)54(26-40-10-4-3-5-11-40)83-62(98)33-80-66(100)57(35-92)84-63(99)34-81-76(113)82-43-17-22-49-48(29-43)75(110)112-77(49)50-23-20-45(96)30-60(50)111-61-31-46(97)21-24-51(61)77/h3-7,10-13,15-24,29-32,38-39,53-59,64-65,79,92-97H,8-9,14,25-28,33-37,78H2,1-2H3,(H,80,100)(H,83,98)(H,84,99)(H,85,104)(H,86,105)(H,87,103)(H,88,102)(H,89,107)(H,90,101)(H,91,106)(H,108,109)(H2,81,82,113)/t38-,39-,53+,54-,55+,56-,57+,58+,59-,64-,65+/m1/s1
InChIKeyNPQYGJXBSQLASB-IBRGGANRSA-N
MW1639.81 g/mol
LogP-0.29
Rot. Bonds26

About (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 73348749) has the molecular formula C77H86N14O21S3 and a molecular weight of 1639.81 g/mol. Its IUPAC name is (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID73348749
Molecular FormulaC77H86N14O21S3
Molecular Weight1639.81 g/mol
Exact Mass1638.53
IUPAC Name(2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIInChI=1S/C77H86N14O21S3/c1-38(93)64-73(107)89-59(72(106)91-65(39(2)94)74(108)109)37-115-114-36-58(71(105)86-55(27-41-15-18-44(95)19-16-41)69(103)87-56(28-42-32-79-52-13-7-6-12-47(42)52)70(104)85-53(67(101)90-64)14-8-9-25-78)88-68(102)54(26-40-10-4-3-5-11-40)83-62(98)33-80-66(100)57(35-92)84-63(99)34-81-76(113)82-43-17-22-49-48(29-43)75(110)112-77(49)50-23-20-45(96)30-60(50)111-61-31-46(97)21-24-51(61)77/h3-7,10-13,15-24,29-32,38-39,53-59,64-65,79,92-97H,8-9,14,25-28,33-37,78H2,1-2H3,(H,80,100)(H,83,98)(H,84,99)(H,85,104)(H,86,105)(H,87,103)(H,88,102)(H,89,107)(H,90,101)(H,91,106)(H,108,109)(H2,81,82,113)/t38-,39-,53+,54-,55+,56-,57+,58+,59-,64-,65+/m1/s1
InChIKeyNPQYGJXBSQLASB-IBRGGANRSA-N
XLogP-0.29
TPSA551.08 Ų
H-Bond Donors21
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.81
LogP ≤ 5-0.29
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 73348749) is (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is NPQYGJXBSQLASB-IBRGGANRSA-N. The full InChI is InChI=1S/C77H86N14O21S3/c1-38(93)64-73(107)89-59(72(106)91-65(39(2)94)74(108)109)37-115-114-36-58(71(105)86-55(27-41-15-18-44(95)19-16-41)69(103)87-56(28-42-32-79-52-13-7-6-12-47(42)52)70(104)85-53(67(101)90-64)14-8-9-25-78)88-68(102)54(26-40-10-4-3-5-11-40)83-62(98)33-80-66(100)57(35-92)84-63(99)34-81-76(113)82-43-17-22-49-48(29-43)75(110)112-77(49)50-23-20-45(96)30-60(50)111-61-31-46(97)21-24-51(61)77/h3-7,10-13,15-24,29-32,38-39,53-59,64-65,79,92-97H,8-9,14,25-28,33-37,78H2,1-2H3,(H,80,100)(H,83,98)(H,84,99)(H,85,104)(H,86,105)(H,87,103)(H,88,102)(H,89,107)(H,90,101)(H,91,106)(H,108,109)(H2,81,82,113)/t38-,39-,53+,54-,55+,56-,57+,58+,59-,64-,65+/m1/s1.
What are the key properties of (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1639.81 g/mol, XLogP of -0.29, 26 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[[2-[[(2S)-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 73348749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).