(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide

C71H87N17O18S2 — CID 73353319

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide
SMILESCSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIInChI=1S/C71H87N17O18S2/c1-34(2)21-50(66(101)85-48(61(73)96)19-20-108-6)86-67(102)52(24-39-28-74-33-79-39)83-58(94)30-77-68(103)60(35(3)4)88-62(97)36(5)80-65(100)51(22-37-27-75-47-10-8-7-9-42(37)47)87-64(99)49(17-18-56(72)92)82-57(93)29-76-63(98)53(32-89)84-59(95)31-78-70(107)81-38-11-14-44-43(23-38)69(104)106-71(44)45-15-12-40(90)25-54(45)105-55-26-41(91)13-16-46(55)71/h7-16,23,25-28,33-36,48-53,60,75,89-91H,17-22,24,29-32H2,1-6H3,(H2,72,92)(H2,73,96)(H,74,79)(H,76,98)(H,77,103)(H,80,100)(H,82,93)(H,83,94)(H,84,95)(H,85,101)(H,86,102)(H,87,99)(H,88,97)(H2,78,81,107)/t36-,48+,49-,50-,51-,52-,53-,60-/m0/s1
InChIKeyNVVCKEISAFPOSI-RTQDRTKVSA-N
MW1530.71 g/mol
LogP-1.03
Rot. Bonds37

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide (PubChem CID 73353319) has the molecular formula C71H87N17O18S2 and a molecular weight of 1530.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide
PubChem CID73353319
Molecular FormulaC71H87N17O18S2
Molecular Weight1530.71 g/mol
Exact Mass1529.59
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide
SMILESCSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIInChI=1S/C71H87N17O18S2/c1-34(2)21-50(66(101)85-48(61(73)96)19-20-108-6)86-67(102)52(24-39-28-74-33-79-39)83-58(94)30-77-68(103)60(35(3)4)88-62(97)36(5)80-65(100)51(22-37-27-75-47-10-8-7-9-42(37)47)87-64(99)49(17-18-56(72)92)82-57(93)29-76-63(98)53(32-89)84-59(95)31-78-70(107)81-38-11-14-44-43(23-38)69(104)106-71(44)45-15-12-40(90)25-54(45)105-55-26-41(91)13-16-46(55)71/h7-16,23,25-28,33-36,48-53,60,75,89-91H,17-22,24,29-32H2,1-6H3,(H2,72,92)(H2,73,96)(H,74,79)(H,76,98)(H,77,103)(H,80,100)(H,82,93)(H,83,94)(H,84,95)(H,85,101)(H,86,102)(H,87,99)(H,88,97)(H2,78,81,107)/t36-,48+,49-,50-,51-,52-,53-,60-/m0/s1
InChIKeyNVVCKEISAFPOSI-RTQDRTKVSA-N
XLogP-1.03
TPSA541.93 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.71
LogP ≤ 5-1.03
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide (CID 73353319) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide is CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide?
The InChIKey is NVVCKEISAFPOSI-RTQDRTKVSA-N. The full InChI is InChI=1S/C71H87N17O18S2/c1-34(2)21-50(66(101)85-48(61(73)96)19-20-108-6)86-67(102)52(24-39-28-74-33-79-39)83-58(94)30-77-68(103)60(35(3)4)88-62(97)36(5)80-65(100)51(22-37-27-75-47-10-8-7-9-42(37)47)87-64(99)49(17-18-56(72)92)82-57(93)29-76-63(98)53(32-89)84-59(95)31-78-70(107)81-38-11-14-44-43(23-38)69(104)106-71(44)45-15-12-40(90)25-54(45)105-55-26-41(91)13-16-46(55)71/h7-16,23,25-28,33-36,48-53,60,75,89-91H,17-22,24,29-32H2,1-6H3,(H2,72,92)(H2,73,96)(H,74,79)(H,76,98)(H,77,103)(H,80,100)(H,82,93)(H,83,94)(H,84,95)(H,85,101)(H,86,102)(H,87,99)(H,88,97)(H2,78,81,107)/t36-,48+,49-,50-,51-,52-,53-,60-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide?
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide has a molecular weight of 1530.71 g/mol, XLogP of -1.03, 37 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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]pentanediamide is sourced from PubChem (CID 73353319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).