(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C67H81N11O23S — CID 90655040

IUPAC(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(N)=O
InChIInChI=1S/C67H81N11O23S/c1-31(2)23-45(57(68)91)74-62(96)47(25-34-9-7-6-8-10-34)75-58(92)42(17-20-52(83)84)71-51(82)30-69-64(98)56(33(5)79)78-60(94)44(19-22-54(87)88)72-59(93)43(18-21-53(85)86)73-63(97)48(29-55(89)90)76-61(95)46(24-32(3)4)77-66(102)70-35-11-14-39-38(26-35)65(99)101-67(39)40-15-12-36(80)27-49(40)100-50-28-37(81)13-16-41(50)67/h6-16,26-28,31-33,42-48,56,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,98)(H,71,82)(H,72,93)(H,73,97)(H,74,96)(H,75,92)(H,76,95)(H,78,94)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,77,102)/t33-,42+,43+,44+,45+,46+,47+,48+,56+/m1/s1
InChIKeyWHORBCNXCLZUFL-HDFZMCSMSA-N
MW1440.51 g/mol
LogP0.10
Rot. Bonds37

About (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 90655040) has the molecular formula C67H81N11O23S and a molecular weight of 1440.51 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
PubChem CID90655040
Molecular FormulaC67H81N11O23S
Molecular Weight1440.51 g/mol
Exact Mass1439.52
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(N)=O
InChIInChI=1S/C67H81N11O23S/c1-31(2)23-45(57(68)91)74-62(96)47(25-34-9-7-6-8-10-34)75-58(92)42(17-20-52(83)84)71-51(82)30-69-64(98)56(33(5)79)78-60(94)44(19-22-54(87)88)72-59(93)43(18-21-53(85)86)73-63(97)48(29-55(89)90)76-61(95)46(24-32(3)4)77-66(102)70-35-11-14-39-38(26-35)65(99)101-67(39)40-15-12-36(80)27-49(40)100-50-28-37(81)13-16-41(50)67/h6-16,26-28,31-33,42-48,56,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,98)(H,71,82)(H,72,93)(H,73,97)(H,74,96)(H,75,92)(H,76,95)(H,78,94)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,77,102)/t33-,42+,43+,44+,45+,46+,47+,48+,56+/m1/s1
InChIKeyWHORBCNXCLZUFL-HDFZMCSMSA-N
XLogP0.10
TPSA545.37 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.51
LogP ≤ 50.10
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 90655040) is (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(N)=O.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is WHORBCNXCLZUFL-HDFZMCSMSA-N. The full InChI is InChI=1S/C67H81N11O23S/c1-31(2)23-45(57(68)91)74-62(96)47(25-34-9-7-6-8-10-34)75-58(92)42(17-20-52(83)84)71-51(82)30-69-64(98)56(33(5)79)78-60(94)44(19-22-54(87)88)72-59(93)43(18-21-53(85)86)73-63(97)48(29-55(89)90)76-61(95)46(24-32(3)4)77-66(102)70-35-11-14-39-38(26-35)65(99)101-67(39)40-15-12-36(80)27-49(40)100-50-28-37(81)13-16-41(50)67/h6-16,26-28,31-33,42-48,56,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,98)(H,71,82)(H,72,93)(H,73,97)(H,74,96)(H,75,92)(H,76,95)(H,78,94)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,77,102)/t33-,42+,43+,44+,45+,46+,47+,48+,56+/m1/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1440.51 g/mol, XLogP of 0.10, 37 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90655040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).