(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C49H57N9O11 — CID 11535314

IUPAC(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC1=CC(O)Oc2cc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCC(=O)N3)C(C)C)ccc21
InChIInChI=1S/C49H57N9O11/c1-25(2)43(57-47(66)38-9-6-18-58(38)49(68)37(23-40(50)60)56-44(63)34-16-17-41(61)53-34)48(67)55-35(20-27-10-13-30(59)14-11-27)46(65)54-36(21-28-24-51-33-8-5-4-7-32(28)33)45(64)52-29-12-15-31-26(3)19-42(62)69-39(31)22-29/h4-5,7-8,10-15,19,22,24-25,34-38,42-43,51,59,62H,6,9,16-18,20-21,23H2,1-3H3,(H2,50,60)(H,52,64)(H,53,61)(H,54,65)(H,55,67)(H,56,63)(H,57,66)/t34-,35+,36+,37-,38-,42?,43+/m0/s1
InChIKeyOSZAXGRNDLJKGM-BMBNORPHSA-N
MW948.05 g/mol
LogP1.15
Rot. Bonds18

About (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 11535314) has the molecular formula C49H57N9O11 and a molecular weight of 948.05 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID11535314
Molecular FormulaC49H57N9O11
Molecular Weight948.05 g/mol
Exact Mass947.42
IUPAC Name(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC1=CC(O)Oc2cc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCC(=O)N3)C(C)C)ccc21
InChIInChI=1S/C49H57N9O11/c1-25(2)43(57-47(66)38-9-6-18-58(38)49(68)37(23-40(50)60)56-44(63)34-16-17-41(61)53-34)48(67)55-35(20-27-10-13-30(59)14-11-27)46(65)54-36(21-28-24-51-33-8-5-4-7-32(28)33)45(64)52-29-12-15-31-26(3)19-42(62)69-39(31)22-29/h4-5,7-8,10-15,19,22,24-25,34-38,42-43,51,59,62H,6,9,16-18,20-21,23H2,1-3H3,(H2,50,60)(H,52,64)(H,53,61)(H,54,65)(H,55,67)(H,56,63)(H,57,66)/t34-,35+,36+,37-,38-,42?,43+/m0/s1
InChIKeyOSZAXGRNDLJKGM-BMBNORPHSA-N
XLogP1.15
TPSA303.48 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.05
LogP ≤ 51.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 132569663
(2S)-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
CID 10290626
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 175775664
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 102162949
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
CID 10796243
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 25077091
4-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 19949503
2-[[1-[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19951103
acetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 90678084
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 68816985
(2S)-N-[1-[[(2S)-1-[[1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 171114792
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10124007

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 11535314) is (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is CC1=CC(O)Oc2cc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCC(=O)N3)C(C)C)ccc21.
What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is OSZAXGRNDLJKGM-BMBNORPHSA-N. The full InChI is InChI=1S/C49H57N9O11/c1-25(2)43(57-47(66)38-9-6-18-58(38)49(68)37(23-40(50)60)56-44(63)34-16-17-41(61)53-34)48(67)55-35(20-27-10-13-30(59)14-11-27)46(65)54-36(21-28-24-51-33-8-5-4-7-32(28)33)45(64)52-29-12-15-31-26(3)19-42(62)69-39(31)22-29/h4-5,7-8,10-15,19,22,24-25,34-38,42-43,51,59,62H,6,9,16-18,20-21,23H2,1-3H3,(H2,50,60)(H,52,64)(H,53,61)(H,54,65)(H,55,67)(H,56,63)(H,57,66)/t34-,35+,36+,37-,38-,42?,43+/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 948.05 g/mol, XLogP of 1.15, 18 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2-hydroxy-4-methyl-2H-chromen-7-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 11535314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).