(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C72H88N12O23S2 — CID 127053827

IUPAC(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(C)C)C(=O)O
InChIInChI=1S/C72H88N12O23S2/c1-33(2)27-51(82-71(108)75-37-11-14-42-41(29-37)70(105)107-72(42)43-15-12-38(86)30-53(43)106-54-31-39(87)13-16-44(54)72)65(99)78-46(17-21-55(73)88)61(95)76-47(18-22-56(89)90)62(96)77-48(19-23-57(91)92)63(97)81-52(28-36-32-74-45-10-8-7-9-40(36)45)66(100)79-49(20-24-58(93)94)64(98)84-60(35(5)85)68(102)83-59(34(3)4)67(101)80-50(69(103)104)25-26-109-6/h7-16,29-35,46-52,59-60,74,85-87H,17-28H2,1-6H3,(H2,73,88)(H,76,95)(H,77,96)(H,78,99)(H,79,100)(H,80,101)(H,81,97)(H,83,102)(H,84,98)(H,89,90)(H,91,92)(H,93,94)(H,103,104)(H2,75,82,108)/t35-,46+,47+,48+,49+,50+,51+,52+,59+,60+/m1/s1
InChIKeyYAHDCUGORQRYOK-UKHYHMIPSA-N
MW1553.69 g/mol
LogP1.70
Rot. Bonds40

About (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 127053827) has the molecular formula C72H88N12O23S2 and a molecular weight of 1553.69 g/mol. Its IUPAC name is (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID127053827
Molecular FormulaC72H88N12O23S2
Molecular Weight1553.69 g/mol
Exact Mass1552.55
IUPAC Name(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(C)C)C(=O)O
InChIInChI=1S/C72H88N12O23S2/c1-33(2)27-51(82-71(108)75-37-11-14-42-41(29-37)70(105)107-72(42)43-15-12-38(86)30-53(43)106-54-31-39(87)13-16-44(54)72)65(99)78-46(17-21-55(73)88)61(95)76-47(18-22-56(89)90)62(96)77-48(19-23-57(91)92)63(97)81-52(28-36-32-74-45-10-8-7-9-40(36)45)66(100)79-49(20-24-58(93)94)64(98)84-60(35(5)85)68(102)83-59(34(3)4)67(101)80-50(69(103)104)25-26-109-6/h7-16,29-35,46-52,59-60,74,85-87H,17-28H2,1-6H3,(H2,73,88)(H,76,95)(H,77,96)(H,78,99)(H,79,100)(H,80,101)(H,81,97)(H,83,102)(H,84,98)(H,89,90)(H,91,92)(H,93,94)(H,103,104)(H2,75,82,108)/t35-,46+,47+,48+,49+,50+,51+,52+,59+,60+/m1/s1
InChIKeyYAHDCUGORQRYOK-UKHYHMIPSA-N
XLogP1.70
TPSA561.16 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.69
LogP ≤ 51.70
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 127053827) is (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(C)C)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is YAHDCUGORQRYOK-UKHYHMIPSA-N. The full InChI is InChI=1S/C72H88N12O23S2/c1-33(2)27-51(82-71(108)75-37-11-14-42-41(29-37)70(105)107-72(42)43-15-12-38(86)30-53(43)106-54-31-39(87)13-16-44(54)72)65(99)78-46(17-21-55(73)88)61(95)76-47(18-22-56(89)90)62(96)77-48(19-23-57(91)92)63(97)81-52(28-36-32-74-45-10-8-7-9-40(36)45)66(100)79-49(20-24-58(93)94)64(98)84-60(35(5)85)68(102)83-59(34(3)4)67(101)80-50(69(103)104)25-26-109-6/h7-16,29-35,46-52,59-60,74,85-87H,17-28H2,1-6H3,(H2,73,88)(H,76,95)(H,77,96)(H,78,99)(H,79,100)(H,80,101)(H,81,97)(H,83,102)(H,84,98)(H,89,90)(H,91,92)(H,93,94)(H,103,104)(H2,75,82,108)/t35-,46+,47+,48+,49+,50+,51+,52+,59+,60+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1553.69 g/mol, XLogP of 1.70, 40 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 127053827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).