(3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid

C70H72N12O20 — CID 139684764

IUPAC(3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C70H72N12O20/c1-35(79-67(97)49(27-57(89)90)81-55(87)31-75-53(85)29-77-69(99)101-33-45-41-15-7-3-11-37(41)38-12-4-8-16-42(38)45)65(95)73-25-23-71-47-19-20-48(60-59(47)63(93)61-51(83)21-22-52(84)62(61)64(60)94)72-24-26-74-66(96)36(2)80-68(98)50(28-58(91)92)82-56(88)32-76-54(86)30-78-70(100)102-34-46-43-17-9-5-13-39(43)40-14-6-10-18-44(40)46/h3-22,35-36,45-46,49-50,71-72,83-84H,23-34H2,1-2H3,(H,73,95)(H,74,96)(H,75,85)(H,76,86)(H,77,99)(H,78,100)(H,79,97)(H,80,98)(H,81,87)(H,82,88)(H,89,90)(H,91,92)/t35-,36-,49-,50-/m0/s1
InChIKeyGGZUPMYMXJCZOW-HLGNEWOLSA-N
MW1401.41 g/mol
LogP1.17
Rot. Bonds32

About (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 139684764) has the molecular formula C70H72N12O20 and a molecular weight of 1401.41 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID139684764
Molecular FormulaC70H72N12O20
Molecular Weight1401.41 g/mol
Exact Mass1400.50
IUPAC Name(3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C70H72N12O20/c1-35(79-67(97)49(27-57(89)90)81-55(87)31-75-53(85)29-77-69(99)101-33-45-41-15-7-3-11-37(41)38-12-4-8-16-42(38)45)65(95)73-25-23-71-47-19-20-48(60-59(47)63(93)61-51(83)21-22-52(84)62(61)64(60)94)72-24-26-74-66(96)36(2)80-68(98)50(28-58(91)92)82-56(88)32-76-54(86)30-78-70(100)102-34-46-43-17-9-5-13-39(43)40-14-6-10-18-44(40)46/h3-22,35-36,45-46,49-50,71-72,83-84H,23-34H2,1-2H3,(H,73,95)(H,74,96)(H,75,85)(H,76,86)(H,77,99)(H,78,100)(H,79,97)(H,80,98)(H,81,87)(H,82,88)(H,89,90)(H,91,92)/t35-,36-,49-,50-/m0/s1
InChIKeyGGZUPMYMXJCZOW-HLGNEWOLSA-N
XLogP1.17
TPSA482.72 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.41
LogP ≤ 51.17
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-[2-[[4-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]-4-oxobutanoate
CID 22837218
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175534304
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
CID 165485918
dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 141226367
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 139684764) is (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is GGZUPMYMXJCZOW-HLGNEWOLSA-N. The full InChI is InChI=1S/C70H72N12O20/c1-35(79-67(97)49(27-57(89)90)81-55(87)31-75-53(85)29-77-69(99)101-33-45-41-15-7-3-11-37(41)38-12-4-8-16-42(38)45)65(95)73-25-23-71-47-19-20-48(60-59(47)63(93)61-51(83)21-22-52(84)62(61)64(60)94)72-24-26-74-66(96)36(2)80-68(98)50(28-58(91)92)82-56(88)32-76-54(86)30-78-70(100)102-34-46-43-17-9-5-13-39(43)40-14-6-10-18-44(40)46/h3-22,35-36,45-46,49-50,71-72,83-84H,23-34H2,1-2H3,(H,73,95)(H,74,96)(H,75,85)(H,76,86)(H,77,99)(H,78,100)(H,79,97)(H,80,98)(H,81,87)(H,82,88)(H,89,90)(H,91,92)/t35-,36-,49-,50-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 1401.41 g/mol, XLogP of 1.17, 32 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[2-[[4-[2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139684764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).